2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol

C27H31ClF3N7O4 — CID 155624419

About 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol

2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (PubChem CID 155624419) has the molecular formula C27H31ClF3N7O4 and a molecular weight of 610.04 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
• PubChem CID: 155624419
• Molecular Formula: C27H31ClF3N7O4
• Molecular Weight: 610.04 g/mol
• Exact Mass: 609.21
• IUPAC Name: 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N2CC(F)(F)C[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C27H31ClF3N7O4/c1-26(2,39)16-8-18(29)17(28)9-19(16)33-24-6-7-32-25(35-24)34-20-10-22(38(40)41)21(11-23(20)42-5)37-14-27(30,31)12-15(37)13-36(3)4/h6-11,15,39H,12-14H2,1-5H3,(H2,32,33,34,35)/t15-/m1/s1
• InChIKey: URZUPFYDOUBJDI-OAHLLOKOSA-N
• XLogP: 5.68
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.04
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

The IUPAC name of 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (CID 155624419) is 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol.

What is the SMILES notation for 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

The canonical SMILES for 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is COc1cc(N2CC(F)(F)C[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

The InChIKey is URZUPFYDOUBJDI-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H31ClF3N7O4/c1-26(2,39)16-8-18(29)17(28)9-19(16)33-24-6-7-32-25(35-24)34-20-10-22(38(40)41)21(11-23(20)42-5)37-14-27(30,31)12-15(37)13-36(3)4/h6-11,15,39H,12-14H2,1-5H3,(H2,32,33,34,35)/t15-/m1/s1.

What are the key properties of 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol has a molecular weight of 610.04 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[2-[4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 155624419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).