N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C30H35ClF3N7O3 — CID 139377750

About N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377750) has the molecular formula C30H35ClF3N7O3 and a molecular weight of 634.10 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139377750
• Molecular Formula: C30H35ClF3N7O3
• Molecular Weight: 634.10 g/mol
• Exact Mass: 633.24
• IUPAC Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC(F)(F)C[C@@H]1CN(C)C
• InChI: InChI=1S/C30H35ClF3N7O3/c1-7-27(42)37-22-12-23(25(44-6)13-24(22)41-16-30(33,34)14-17(41)15-40(4)5)38-28-35-9-8-26(39-28)36-21-11-19(31)20(32)10-18(21)29(2,3)43/h7-13,17,43H,1,14-16H2,2-6H3,(H,37,42)(H2,35,36,38,39)/t17-/m1/s1
• InChIKey: CDTPSPBCPAHLJJ-QGZVFWFLSA-N
• XLogP: 5.89
• TPSA: 114.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.10
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139377750) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1CC(F)(F)C[C@@H]1CN(C)C.

What is the InChIKey of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is CDTPSPBCPAHLJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H35ClF3N7O3/c1-7-27(42)37-22-12-23(25(44-6)13-24(22)41-16-30(33,34)14-17(41)15-40(4)5)38-28-35-9-8-26(39-28)36-21-11-19(31)20(32)10-18(21)29(2,3)43/h7-13,17,43H,1,14-16H2,2-6H3,(H,37,42)(H2,35,36,38,39)/t17-/m1/s1.

What are the key properties of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 634.10 g/mol, XLogP of 5.89, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).