ISDA: 7SSE

Structural Complex

Chemical ID: B1I

IUPAC Name: N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C19 H24 F N5 O

Molecular weight: 357.425

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
OpenEye OEToolkits	2.0.7	~{N}-[(3~{R})-1-(3-fluorophenyl)piperidin-3-yl]-6-morpholin-4-yl-pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)N1CCCC(C1)Nc1cc(ncn1)N1CCOCC1
InChI	InChI	1.03	InChI=1S/C19H24FN5O/c20-15-3-1-5-17(11-15)25-6-2-4-16(13-25)23-18-12-19(22-14-21-18)24-7-9-26-10-8-24/h1,3,5,11-12,14,16H,2,4,6-10,13H2,(H,21,22,23)/t16-/m1/s1
InChIKey	InChI	1.03	JEUVMKMFSZNWAD-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(c1)N2CCC[C@H](C2)Nc3cc(ncn3)N4CCOCC4
SMILES	CACTVS	3.385	Fc1cccc(c1)N2CCC[CH](C2)Nc3cc(ncn3)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)N2CCC[C@H](C2)Nc3cc(ncn3)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)N2CCCC(C2)Nc3cc(ncn3)N4CCOCC4

Chemical Database Mapping

Database	Reference ID
PubChem	162368315