(7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

C37H52N8O3 — CID 143522221

IUPAC(7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)C4N[C@@]45CC54CCC(N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIInChI=1S/C37H52N8O3/c1-6-28-34(47)42(4)29-20-38-35(40-33(29)45(28)23(2)3)39-27-10-9-25(19-30(27)48-5)31(46)32-37(41-32)22-36(37)13-11-26(12-14-36)44-17-15-43(16-18-44)21-24-7-8-24/h9-10,19-20,23-24,26,28,32,41H,6-8,11-18,21-22H2,1-5H3,(H,38,39,40)/t26?,28-,32?,36?,37+/m1/s1
InChIKeySVOYPBNEYPRERV-YKRUMRBBSA-N
MW656.88 g/mol
LogP4.45
Rot. Bonds10

About (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one

(7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (PubChem CID 143522221) has the molecular formula C37H52N8O3 and a molecular weight of 656.88 g/mol. Its IUPAC name is (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
PubChem CID143522221
Molecular FormulaC37H52N8O3
Molecular Weight656.88 g/mol
Exact Mass656.42
IUPAC Name(7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)C4N[C@@]45CC54CCC(N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIInChI=1S/C37H52N8O3/c1-6-28-34(47)42(4)29-20-38-35(40-33(29)45(28)23(2)3)39-27-10-9-25(19-30(27)48-5)31(46)32-37(41-32)22-36(37)13-11-26(12-14-36)44-17-15-43(16-18-44)21-24-7-8-24/h9-10,19-20,23-24,26,28,32,41H,6-8,11-18,21-22H2,1-5H3,(H,38,39,40)/t26?,28-,32?,36?,37+/m1/s1
InChIKeySVOYPBNEYPRERV-YKRUMRBBSA-N
XLogP4.45
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.88
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one with MolForge

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Related Compounds

7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
(7R)-7-ethyl-2-[4-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 11504228
4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 143660516
(7R)-7-ethyl-2-[2-methoxy-4-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 11699748
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
2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine
CID 143913170
4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclobutane]-2-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 42640385
(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
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)-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-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The IUPAC name of (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one (CID 143522221) is (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)C4N[C@@]45CC54CCC(N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C.
What is the InChIKey of (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
The InChIKey is SVOYPBNEYPRERV-YKRUMRBBSA-N. The full InChI is InChI=1S/C37H52N8O3/c1-6-28-34(47)42(4)29-20-38-35(40-33(29)45(28)23(2)3)39-27-10-9-25(19-30(27)48-5)31(46)32-37(41-32)22-36(37)13-11-26(12-14-36)44-17-15-43(16-18-44)21-24-7-8-24/h9-10,19-20,23-24,26,28,32,41H,6-8,11-18,21-22H2,1-5H3,(H,38,39,40)/t26?,28-,32?,36?,37+/m1/s1.
What are the key properties of (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one?
(7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one has a molecular weight of 656.88 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[4-[(3R)-7-[4-(cyclopropylmethyl)piperazin-1-yl]-2-azadispiro[2.0.54.13]decane-1-carbonyl]-2-methoxyanilino]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one is sourced from PubChem (CID 143522221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).