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

C32H33F2N7O3 — CID 155680320

IUPACN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncc3cc(Cc4ccc(F)cc4F)c(=O)n(C)c3n2)c(OC)cc1N1C[C@H]2CN(C)C[C@H]2C1
InChIInChI=1S/C32H33F2N7O3/c1-5-29(42)36-25-11-26(28(44-4)12-27(25)41-16-21-14-39(2)15-22(21)17-41)37-32-35-13-20-9-19(31(43)40(3)30(20)38-32)8-18-6-7-23(33)10-24(18)34/h5-7,9-13,21-22H,1,8,14-17H2,2-4H3,(H,36,42)(H,35,37,38)/t21-,22+
InChIKeyCFHHRBQILOBFGG-SZPZYZBQSA-N
MW601.66 g/mol
LogP4.07
Rot. Bonds8

About 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

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 (PubChem CID 155680320) has the molecular formula C32H33F2N7O3 and a molecular weight of 601.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155680320
Molecular FormulaC32H33F2N7O3
Molecular Weight601.66 g/mol
Exact Mass601.26
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncc3cc(Cc4ccc(F)cc4F)c(=O)n(C)c3n2)c(OC)cc1N1C[C@H]2CN(C)C[C@H]2C1
InChIInChI=1S/C32H33F2N7O3/c1-5-29(42)36-25-11-26(28(44-4)12-27(25)41-16-21-14-39(2)15-22(21)17-41)37-32-35-13-20-9-19(31(43)40(3)30(20)38-32)8-18-6-7-23(33)10-24(18)34/h5-7,9-13,21-22H,1,8,14-17H2,2-4H3,(H,36,42)(H,35,37,38)/t21-,22+
InChIKeyCFHHRBQILOBFGG-SZPZYZBQSA-N
XLogP4.07
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide
CID 152907262
propan-2-yl 4-(1H-indol-3-yl)-2-[2-methoxy-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 167008649
N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine
CID 167619819
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135369258
N-[5-[[4-(1-cyclopropylindol-3-yl)-5-dimethylphosphorylpyrimidin-2-yl]amino]-4-methoxy-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]prop-2-enamide
CID 167008371
[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate
CID 168741185
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
N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide
CID 155295616
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
CID 155164961
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118351806
N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide
CID 155562538
6-[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
CID 177379829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(Nc2ncc3cc(Cc4ccc(F)cc4F)c(=O)n(C)c3n2)c(OC)cc1N1C[C@H]2CN(C)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is CFHHRBQILOBFGG-SZPZYZBQSA-N. The full InChI is InChI=1S/C32H33F2N7O3/c1-5-29(42)36-25-11-26(28(44-4)12-27(25)41-16-21-14-39(2)15-22(21)17-41)37-32-35-13-20-9-19(31(43)40(3)30(20)38-32)8-18-6-7-23(33)10-24(18)34/h5-7,9-13,21-22H,1,8,14-17H2,2-4H3,(H,36,42)(H,35,37,38)/t21-,22+.
What are the key properties of 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?
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 has a molecular weight of 601.66 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155680320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).