2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide

C32H47N7O4 — CID 175989126

IUPAC2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cccc3C(=O)NCCCCCOC3CCNCC3)nc2N1C1CCCC1
InChIInChI=1S/C32H47N7O4/c1-4-25-31(41)38(2)26-21-35-32(37-29(26)39(25)22-11-6-7-12-22)36-28-24(13-10-14-27(28)42-3)30(40)34-17-8-5-9-20-43-23-15-18-33-19-16-23/h10,13-14,21-23,25,33H,4-9,11-12,15-20H2,1-3H3,(H,34,40)(H,35,36,37)/t25-/m1/s1
InChIKeyLTNZBZUDLGZUAW-RUZDIDTESA-N
MW593.77 g/mol
LogP4.40
Rot. Bonds13

About 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide

2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide (PubChem CID 175989126) has the molecular formula C32H47N7O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide.

Molecular Properties

Compound Name2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide
PubChem CID175989126
Molecular FormulaC32H47N7O4
Molecular Weight593.77 g/mol
Exact Mass593.37
IUPAC Name2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cccc3C(=O)NCCCCCOC3CCNCC3)nc2N1C1CCCC1
InChIInChI=1S/C32H47N7O4/c1-4-25-31(41)38(2)26-21-35-32(37-29(26)39(25)22-11-6-7-12-22)36-28-24(13-10-14-27(28)42-3)30(40)34-17-8-5-9-20-43-23-15-18-33-19-16-23/h10,13-14,21-23,25,33H,4-9,11-12,15-20H2,1-3H3,(H,34,40)(H,35,36,37)/t25-/m1/s1
InChIKeyLTNZBZUDLGZUAW-RUZDIDTESA-N
XLogP4.40
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)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-methoxy-N-[4-(2-piperidin-4-yloxyethoxy)butyl]benzamide
CID 171081617
4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081819
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081470
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide
CID 171081480
2-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 171618457
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(3-piperidin-4-yloxycyclobutyl)benzamide
CID 171081717
tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate
CID 171081747
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[1-(piperidin-4-ylamino)ethenyl]anilino]-5-methyl-7H-pteridin-6-one
CID 89133996
4-[(8-cyclopentyl-7-ethyl-5-methyl-6,7-dihydropteridin-2-yl)amino]-3-methoxy-N-(2-piperidin-4-yloxyethyl)benzamide
CID 171081775
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide
CID 171081724
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide?
The IUPAC name of 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide (CID 175989126) is 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide.
What is the SMILES notation for 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide?
The canonical SMILES for 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cccc3C(=O)NCCCCCOC3CCNCC3)nc2N1C1CCCC1.
What is the InChIKey of 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide?
The InChIKey is LTNZBZUDLGZUAW-RUZDIDTESA-N. The full InChI is InChI=1S/C32H47N7O4/c1-4-25-31(41)38(2)26-21-35-32(37-29(26)39(25)22-11-6-7-12-22)36-28-24(13-10-14-27(28)42-3)30(40)34-17-8-5-9-20-43-23-15-18-33-19-16-23/h10,13-14,21-23,25,33H,4-9,11-12,15-20H2,1-3H3,(H,34,40)(H,35,36,37)/t25-/m1/s1.
What are the key properties of 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide?
2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide has a molecular weight of 593.77 g/mol, XLogP of 4.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(5-piperidin-4-yloxypentyl)benzamide is sourced from PubChem (CID 175989126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).