2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol

C₂₇H₃₀ClF₄N₇O₄ — CID 155624454

About 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol

2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (PubChem CID 155624454) has the molecular formula C₂₇H₃₀ClF₄N₇O₄ and a molecular weight of 628.03 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
• PubChem CID: 155624454
• Molecular Formula: C₂₇H₃₀ClF₄N₇O₄
• Molecular Weight: 628.03 g/mol
• Exact Mass: 627.20
• IUPAC Name: 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncc(C(F)(F)F)c(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C27H30ClF4N7O4/c1-26(2,40)15-8-18(29)17(28)9-19(15)34-24-16(27(30,31)32)12-33-25(36-24)35-20-10-22(39(41)42)21(11-23(20)43-5)38-7-6-14(13-38)37(3)4/h8-12,14,40H,6-7,13H2,1-5H3,(H2,33,34,35,36)/t14-/m1/s1
• InChIKey: NWBSLPIAYHJCCM-CQSZACIVSA-N
• XLogP: 6.06
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.03
LogP ≤ 5	6.06
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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

The IUPAC name of 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (CID 155624454) is 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol.

What is the SMILES notation for 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

The canonical SMILES for 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncc(C(F)(F)F)c(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

The InChIKey is NWBSLPIAYHJCCM-CQSZACIVSA-N. The full InChI is InChI=1S/C27H30ClF4N7O4/c1-26(2,40)15-8-18(29)17(28)9-19(15)34-24-16(27(30,31)32)12-33-25(36-24)35-20-10-22(39(41)42)21(11-23(20)43-5)38-7-6-14(13-38)37(3)4/h8-12,14,40H,6-7,13H2,1-5H3,(H2,33,34,35,36)/t14-/m1/s1.

What are the key properties of 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol has a molecular weight of 628.03 g/mol, XLogP of 6.06, 9 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 155624454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155624454 — identifiers, structure, computed properties (public domain)

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