(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

C28H37N7O3 — CID 171081944

IUPAC(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
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CC5CNCC5C4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C28H37N7O3/c1-4-22-27(37)33(2)23-14-30-28(32-25(23)35(22)20-7-5-6-8-20)31-21-10-9-17(11-24(21)38-3)26(36)34-15-18-12-29-13-19(18)16-34/h9-11,14,18-20,22,29H,4-8,12-13,15-16H2,1-3H3,(H,30,31,32)/t18?,19?,22-/m1/s1
InChIKeyAFCJBDVKBZGORS-OBFZPWGMSA-N
MW519.65 g/mol
LogP3.02
Rot. Bonds6

About (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

(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 (PubChem CID 171081944) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171081944
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Name(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
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CC5CNCC5C4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C28H37N7O3/c1-4-22-27(37)33(2)23-14-30-28(32-25(23)35(22)20-7-5-6-8-20)31-21-10-9-17(11-24(21)38-3)26(36)34-15-18-12-29-13-19(18)16-34/h9-11,14,18-20,22,29H,4-8,12-13,15-16H2,1-3H3,(H,30,31,32)/t18?,19?,22-/m1/s1
InChIKeyAFCJBDVKBZGORS-OBFZPWGMSA-N
XLogP3.02
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[1-(piperidin-4-ylamino)ethenyl]anilino]-5-methyl-7H-pteridin-6-one
CID 89133996
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
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046
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
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
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
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-[4-(2-piperidin-4-yloxyethoxy)butyl]benzamide
CID 171081617
(2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid
CID 66670431

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CC5CNCC5C4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of (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?
The InChIKey is AFCJBDVKBZGORS-OBFZPWGMSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-4-22-27(37)33(2)23-14-30-28(32-25(23)35(22)20-7-5-6-8-20)31-21-10-9-17(11-24(21)38-3)26(36)34-15-18-12-29-13-19(18)16-34/h9-11,14,18-20,22,29H,4-8,12-13,15-16H2,1-3H3,(H,30,31,32)/t18?,19?,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.65 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171081944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).