2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one

C31H29F2N9O5 — CID 155680325

IUPAC2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c([N+](=O)[O-])cc1Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(-c3cnn(C)c3)c2n1
InChIInChI=1S/C31H29F2N9O5/c1-38-12-18-14-40(15-19(18)13-38)24-9-27(46-3)23(8-25(24)42(44)45)36-31-34-10-17-6-28(47-26-5-4-20(32)7-22(26)33)30(43)41(29(17)37-31)21-11-35-39(2)16-21/h4-11,16,18-19H,12-15H2,1-3H3,(H,34,36,37)/t18-,19+
InChIKeyCYQCXKUJZJJEMA-KDURUIRLSA-N
MW645.63 g/mol
LogP4.24
Rot. Bonds8

About 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one

2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155680325) has the molecular formula C31H29F2N9O5 and a molecular weight of 645.63 g/mol. Its IUPAC name is 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID155680325
Molecular FormulaC31H29F2N9O5
Molecular Weight645.63 g/mol
Exact Mass645.23
IUPAC Name2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c([N+](=O)[O-])cc1Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(-c3cnn(C)c3)c2n1
InChIInChI=1S/C31H29F2N9O5/c1-38-12-18-14-40(15-19(18)13-38)24-9-27(46-3)23(8-25(24)42(44)45)36-31-34-10-17-6-28(47-26-5-4-20(32)7-22(26)33)30(43)41(29(17)37-31)21-11-35-39(2)16-21/h4-11,16,18-19H,12-15H2,1-3H3,(H,34,36,37)/t18-,19+
InChIKeyCYQCXKUJZJJEMA-KDURUIRLSA-N
XLogP4.24
TPSA145.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[6-[(2,4-difluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155680320
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 127040992
N-[3-[[8-[2-(azetidin-1-yl)ethyl]-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[(1-methylpyrazol-4-yl)amino]-7-oxo-6-pyridin-3-yloxypyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[(1-methylpyrazol-4-yl)amino]-7-oxo-6-pyridin-4-yloxypyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 163706999
4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine
CID 164820900
N-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 148603954
5-fluoro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 118351897
[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
CID 175226389
4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
CID 178090152
2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol
CID 147832995
N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide
CID 147406997
(E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
CID 148628250

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 155680325) is 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one is COc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c([N+](=O)[O-])cc1Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(-c3cnn(C)c3)c2n1.
What is the InChIKey of 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CYQCXKUJZJJEMA-KDURUIRLSA-N. The full InChI is InChI=1S/C31H29F2N9O5/c1-38-12-18-14-40(15-19(18)13-38)24-9-27(46-3)23(8-25(24)42(44)45)36-31-34-10-17-6-28(47-26-5-4-20(32)7-22(26)33)30(43)41(29(17)37-31)21-11-35-39(2)16-21/h4-11,16,18-19H,12-15H2,1-3H3,(H,34,36,37)/t18-,19+.
What are the key properties of 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?
2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 645.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-nitroanilino]-6-(2,4-difluorophenoxy)-8-(1-methylpyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155680325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).