ISDA: 29AK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1V

IUPAC Name: 4-[(2S)-3-[[(2S)-1-fluoranylpropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-oxidanyl-1H-pyrimidin-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(CCc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc[nH]1

InChI: InChI=1S/C25H25N3O2/c29-25-17-24(26-19-27-25)12-11-22-5-3-20(4-6-22)1-2-21-7-9-23(10-8-21)18-28-13-15-30-16-14-28/h3-10,17,19H,11-16,18H2,(H,26,27,29)

InChI Key: CCPLOWYVZLGLHA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H33 F N4 O3

Molecular weight: 504.596

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(2~{S})-3-[[(2~{S})-1-fluoranylpropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-oxidanyl-1~{H}-pyrimidin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H33FN4O3/c1-21(17-30)31-18-26(16-27-28(35)29(36)33-20-32-27)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)19-34-12-14-37-15-13-34/h4-11,20-21,26,31,35H,12-19H2,1H3,(H,32,33,36)/t21-,26+/m0/s1
InChIKey	InChI	1.06	MTOSIUCJLYLHIU-HFZDXXHNSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CF)NC[C@@H](CC1=C(O)C(=O)NC=N1)c2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
SMILES	CACTVS	3.385	C[CH](CF)NC[CH](CC1=C(O)C(=O)NC=N1)c2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CF)NC[C@@H](CC1=C(C(=O)NC=N1)O)c2ccc(cc2)C#Cc3ccc(cc3)CN4CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	CC(CF)NCC(CC1=C(C(=O)NC=N1)O)c2ccc(cc2)C#Cc3ccc(cc3)CN4CCOCC4

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