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

C27H33ClF3N7O2 — CID 139377751

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

2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol (PubChem CID 139377751) has the molecular formula C27H33ClF3N7O2 and a molecular weight of 580.06 g/mol. Its IUPAC name is 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol
• PubChem CID: 139377751
• Molecular Formula: C27H33ClF3N7O2
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N2CC(F)(F)C[C@@H]2CN(C)C)c(N)cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C27H33ClF3N7O2/c1-26(2,39)16-8-18(29)17(28)9-20(16)34-24-6-7-33-25(36-24)35-21-10-19(32)22(11-23(21)40-5)38-14-27(30,31)12-15(38)13-37(3)4/h6-11,15,39H,12-14,32H2,1-5H3,(H2,33,34,35,36)/t15-/m1/s1
• InChIKey: AOYJAHNSDMTHEV-OAHLLOKOSA-N
• XLogP: 5.35
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol (CID 139377751) is 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol.

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

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

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

The InChIKey is AOYJAHNSDMTHEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H33ClF3N7O2/c1-26(2,39)16-8-18(29)17(28)9-20(16)34-24-6-7-33-25(36-24)35-21-10-19(32)22(11-23(21)40-5)38-14-27(30,31)12-15(38)13-37(3)4/h6-11,15,39H,12-14,32H2,1-5H3,(H2,33,34,35,36)/t15-/m1/s1.

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

2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol has a molecular weight of 580.06 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[5-amino-4-[(2R)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 139377751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).