4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide

C36H49FN10O2 — CID 68572726

IUPAC4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide
SMILESCCC1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCC(N5CCN(CC(C)C)CC5)CC4)cc3OC)nc2N1C(C)C
InChIInChI=1S/C36H49FN10O2/c1-7-30-33-29(18-38)40-21-46(33)31-19-39-36(43-34(31)47(30)23(4)5)42-28-17-27(37)26(16-32(28)49-6)35(48)41-24-8-10-25(11-9-24)45-14-12-44(13-15-45)20-22(2)3/h16-17,19,21-25,30H,7-15,20H2,1-6H3,(H,41,48)(H,39,42,43)
InChIKeyCKTAJCPYYZCFHK-UHFFFAOYSA-N
MW672.85 g/mol
LogP5.42
Rot. Bonds10

About 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide

4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide (PubChem CID 68572726) has the molecular formula C36H49FN10O2 and a molecular weight of 672.85 g/mol. Its IUPAC name is 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide
PubChem CID68572726
Molecular FormulaC36H49FN10O2
Molecular Weight672.85 g/mol
Exact Mass672.40
IUPAC Name4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide
SMILESCCC1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCC(N5CCN(CC(C)C)CC5)CC4)cc3OC)nc2N1C(C)C
InChIInChI=1S/C36H49FN10O2/c1-7-30-33-29(18-38)40-21-46(33)31-19-39-36(43-34(31)47(30)23(4)5)42-28-17-27(37)26(16-32(28)49-6)35(48)41-24-8-10-25(11-9-24)45-14-12-44(13-15-45)20-22(2)3/h16-17,19,21-25,30H,7-15,20H2,1-6H3,(H,41,48)(H,39,42,43)
InChIKeyCKTAJCPYYZCFHK-UHFFFAOYSA-N
XLogP5.42
TPSA127.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(6R)-7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide
CID 59252172
4-[[(6R)-7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-2-fluoro-5-methoxybenzamide
CID 70908907
4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[4-(4-ethylpiperazin-1-yl)cyclohexyl]-3-methoxybenzamide
CID 59252143
4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide
CID 68663658
4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide
CID 68571913
3-(4-acetyl-3-fluoroanilino)-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridine-7-carbonitrile
CID 143949761
4-[1-[[(5E,8R)-5-(aminomethylidene)-1-cyano-8-ethyl-7-propan-2-yl-8H-imidazo[1,5-a]pyrazin-6-ylidene]amino]ethenylamino]-3-methoxy-N-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]benzamide
CID 173482236
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide
CID 170401843
4-[[(7R)-5,7-dimethyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 11157114
methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate
CID 178015453
N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane
CID 143783267
(7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 143522221

Frequently Asked Questions

What is the IUPAC name of 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide?
The IUPAC name of 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide (CID 68572726) is 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide.
What is the SMILES notation for 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide?
The canonical SMILES for 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide is CCC1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCC(N5CCN(CC(C)C)CC5)CC4)cc3OC)nc2N1C(C)C.
What is the InChIKey of 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide?
The InChIKey is CKTAJCPYYZCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN10O2/c1-7-30-33-29(18-38)40-21-46(33)31-19-39-36(43-34(31)47(30)23(4)5)42-28-17-27(37)26(16-32(28)49-6)35(48)41-24-8-10-25(11-9-24)45-14-12-44(13-15-45)20-22(2)3/h16-17,19,21-25,30H,7-15,20H2,1-6H3,(H,41,48)(H,39,42,43).
What are the key properties of 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide?
4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide has a molecular weight of 672.85 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide is sourced from PubChem (CID 68572726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).