ISDA: 23FA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E5E

IUPAC Name: Gartisertib

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cnccc1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1)c1cnn2cccnc12

InChI: InChI=1S/C25H30N8O3/c34-24(20-14-28-33-7-1-5-27-23(20)33)29-21-15-26-6-2-22(21)31-8-3-18(4-9-31)25(35)32-12-10-30(11-13-32)19-16-36-17-19/h1-2,5-7,14-15,18-19H,3-4,8-13,16-17H2,(H,29,34)

InChI Key: ISAOMBIHLPMJKY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H29 F2 N9 O3

Molecular weight: 541.553

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-azanyl-6-fluoranyl-~{N}-[5-fluoranyl-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]carbonylpiperidin-1-yl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)
InChIKey	InChI	1.06	QAYHKBLKSXWOEO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nn2cc(F)cnc2c1C(=O)Nc3cncc(F)c3N4CCC(CC4)C(=O)N5CCN(CC5)C6COC6
SMILES	CACTVS	3.385	Nc1nn2cc(F)cnc2c1C(=O)Nc3cncc(F)c3N4CCC(CC4)C(=O)N5CCN(CC5)C6COC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cn2c(n1)c(c(n2)N)C(=O)Nc3cncc(c3N4CCC(CC4)C(=O)N5CCN(CC5)C6COC6)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1c(cn2c(n1)c(c(n2)N)C(=O)Nc3cncc(c3N4CCC(CC4)C(=O)N5CCN(CC5)C6COC6)F)F

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