4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane

C31H46N8O3 — CID 171081876

IUPAC4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane
SMILESCC.COc1cc(C(=O)NC2CN(CC3CCNCC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(=O)N2C
InChIInChI=1S/C29H40N8O3.C2H6/c1-35-24-14-31-29(34-27(24)37(18-26(35)38)22-5-3-4-6-22)33-23-8-7-20(13-25(23)40-2)28(39)32-21-16-36(17-21)15-19-9-11-30-12-10-19;1-2/h7-8,13-14,19,21-22,30H,3-6,9-12,15-18H2,1-2H3,(H,32,39)(H,31,33,34);1-2H3
InChIKeyGHCCBNNDZNLPBL-UHFFFAOYSA-N
MW578.76 g/mol
LogP3.39
Rot. Bonds8

About 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane

4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane (PubChem CID 171081876) has the molecular formula C31H46N8O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane.

Molecular Properties

Compound Name4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane
PubChem CID171081876
Molecular FormulaC31H46N8O3
Molecular Weight578.76 g/mol
Exact Mass578.37
IUPAC Name4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane
SMILESCC.COc1cc(C(=O)NC2CN(CC3CCNCC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(=O)N2C
InChIInChI=1S/C29H40N8O3.C2H6/c1-35-24-14-31-29(34-27(24)37(18-26(35)38)22-5-3-4-6-22)33-23-8-7-20(13-25(23)40-2)28(39)32-21-16-36(17-21)15-19-9-11-30-12-10-19;1-2/h7-8,13-14,19,21-22,30H,3-6,9-12,15-18H2,1-2H3,(H,32,39)(H,31,33,34);1-2H3
InChIKeyGHCCBNNDZNLPBL-UHFFFAOYSA-N
XLogP3.39
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[7-(piperidin-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide
CID 167462932
4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 68869005
N-cyclohexyl-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25004621
N-(azetidin-3-yl)-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25254000
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 42610856
4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 25252912
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25002852
N-(2-azaspiro[3.5]nonan-7-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 167462831
CID 174041610
CID 174041610
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25253837
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzohydrazide
CID 163410586
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

Frequently Asked Questions

What is the IUPAC name of 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane?
The IUPAC name of 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane (CID 171081876) is 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane.
What is the SMILES notation for 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane?
The canonical SMILES for 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane is CC.COc1cc(C(=O)NC2CN(CC3CCNCC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(=O)N2C.
What is the InChIKey of 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane?
The InChIKey is GHCCBNNDZNLPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3.C2H6/c1-35-24-14-31-29(34-27(24)37(18-26(35)38)22-5-3-4-6-22)33-23-8-7-20(13-25(23)40-2)28(39)32-21-16-36(17-21)15-19-9-11-30-12-10-19;1-2/h7-8,13-14,19,21-22,30H,3-6,9-12,15-18H2,1-2H3,(H,32,39)(H,31,33,34);1-2H3.
What are the key properties of 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane?
4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane has a molecular weight of 578.76 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane is sourced from PubChem (CID 171081876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).