3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C26H34ClN7O2 — CID 11466391

IUPAC3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3Cl)nc2N1C1CCCC1
InChIInChI=1S/C26H34ClN7O2/c1-16-25(36)33(3)22-15-28-26(31-23(22)34(16)19-6-4-5-7-19)30-21-9-8-17(14-20(21)27)24(35)29-18-10-12-32(2)13-11-18/h8-9,14-16,18-19H,4-7,10-13H2,1-3H3,(H,29,35)(H,28,30,31)/t16-/m1/s1
InChIKeyURCAGXQLBKZHOI-MRXNPFEDSA-N
MW512.06 g/mol
LogP3.81
Rot. Bonds5

About 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 11466391) has the molecular formula C26H34ClN7O2 and a molecular weight of 512.06 g/mol. Its IUPAC name is 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID11466391
Molecular FormulaC26H34ClN7O2
Molecular Weight512.06 g/mol
Exact Mass511.25
IUPAC Name3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3Cl)nc2N1C1CCCC1
InChIInChI=1S/C26H34ClN7O2/c1-16-25(36)33(3)22-15-28-26(31-23(22)34(16)19-6-4-5-7-19)30-21-9-8-17(14-20(21)27)24(35)29-18-10-12-32(2)13-11-18/h8-9,14-16,18-19H,4-7,10-13H2,1-3H3,(H,29,35)(H,28,30,31)/t16-/m1/s1
InChIKeyURCAGXQLBKZHOI-MRXNPFEDSA-N
XLogP3.81
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.06
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
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)-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-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-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
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
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 58154170
benzyl 4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)benzoyl]amino]cyclohexyl]piperazine-1-carboxylate
CID 178015584
3-chloro-4-[(8-cyclopentyl-5-methyl-7-methylidene-6-oxopteridin-2-yl)amino]benzoic acid
CID 147846816
5-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-4-methoxypyridine-2-carboxylic acid
CID 178015512

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 11466391) is 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is C[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3Cl)nc2N1C1CCCC1.
What is the InChIKey of 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is URCAGXQLBKZHOI-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H34ClN7O2/c1-16-25(36)33(3)22-15-28-26(31-23(22)34(16)19-6-4-5-7-19)30-21-9-8-17(14-20(21)27)24(35)29-18-10-12-32(2)13-11-18/h8-9,14-16,18-19H,4-7,10-13H2,1-3H3,(H,29,35)(H,28,30,31)/t16-/m1/s1.
What are the key properties of 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 512.06 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 11466391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).