4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide

C31H45N7O4 — CID 11238573

IUPAC4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2c(n1)N(CCC(C)C)[C@H](C)C(=O)N2C
InChIInChI=1S/C31H45N7O4/c1-20(2)12-13-38-21(3)30(40)36(4)26-19-32-31(35-28(26)38)34-25-11-6-22(18-27(25)41-5)29(39)33-23-7-9-24(10-8-23)37-14-16-42-17-15-37/h6,11,18-21,23-24H,7-10,12-17H2,1-5H3,(H,33,39)(H,32,34,35)/t21-,23?,24?/m1/s1
InChIKeyCTNBELFMYVVSJF-DNFKCEGXSA-N
MW579.75 g/mol
LogP3.82
Rot. Bonds9

About 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide

4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide (PubChem CID 11238573) has the molecular formula C31H45N7O4 and a molecular weight of 579.75 g/mol. Its IUPAC name is 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
PubChem CID11238573
Molecular FormulaC31H45N7O4
Molecular Weight579.75 g/mol
Exact Mass579.35
IUPAC Name4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2c(n1)N(CCC(C)C)[C@H](C)C(=O)N2C
InChIInChI=1S/C31H45N7O4/c1-20(2)12-13-38-21(3)30(40)36(4)26-19-32-31(35-28(26)38)34-25-11-6-22(18-27(25)41-5)29(39)33-23-7-9-24(10-8-23)37-14-16-42-17-15-37/h6,11,18-21,23-24H,7-10,12-17H2,1-5H3,(H,33,39)(H,32,34,35)/t21-,23?,24?/m1/s1
InChIKeyCTNBELFMYVVSJF-DNFKCEGXSA-N
XLogP3.82
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide with MolForge

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Related Compounds

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
4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 11376098
4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
CID 171355050
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
CID 11489338
4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 11549087
4-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 163818079
4-[[(7S)-9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25015396
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24936043
4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 42610722
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785
4-[(9-cyclopentyl-7-ethynyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 143783258
4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide
CID 145208012

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide?
The IUPAC name of 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide (CID 11238573) is 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide.
What is the SMILES notation for 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide?
The canonical SMILES for 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide is COc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2c(n1)N(CCC(C)C)[C@H](C)C(=O)N2C.
What is the InChIKey of 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide?
The InChIKey is CTNBELFMYVVSJF-DNFKCEGXSA-N. The full InChI is InChI=1S/C31H45N7O4/c1-20(2)12-13-38-21(3)30(40)36(4)26-19-32-31(35-28(26)38)34-25-11-6-22(18-27(25)41-5)29(39)33-23-7-9-24(10-8-23)37-14-16-42-17-15-37/h6,11,18-21,23-24H,7-10,12-17H2,1-5H3,(H,33,39)(H,32,34,35)/t21-,23?,24?/m1/s1.
What are the key properties of 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide?
4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide has a molecular weight of 579.75 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide is sourced from PubChem (CID 11238573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).