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

C₂₇H₃₂ClF₂N₇O₄ — CID 155624430

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

2-[4-chloro-2-[[2-[4-[(2R,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (PubChem CID 155624430) has the molecular formula C₂₇H₃₂ClF₂N₇O₄ and a molecular weight of 592.05 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-[4-[(2R,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
• PubChem CID: 155624430
• Molecular Formula: C₂₇H₃₂ClF₂N₇O₄
• Molecular Weight: 592.05 g/mol
• Exact Mass: 591.22
• IUPAC Name: 2-[4-chloro-2-[[2-[4-[(2R,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N2C[C@H](F)C[C@@H]2CN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C27H32ClF2N7O4/c1-27(2,38)17-9-19(30)18(28)10-20(17)32-25-6-7-31-26(34-25)33-21-11-23(37(39)40)22(12-24(21)41-5)36-13-15(29)8-16(36)14-35(3)4/h6-7,9-12,15-16,38H,8,13-14H2,1-5H3,(H2,31,32,33,34)/t15-,16-/m1/s1
• InChIKey: CSODLCNAWGDCNE-HZPDHXFCSA-N
• XLogP: 5.38
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.05
LogP ≤ 5	5.38
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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (CID 155624430) is 2-[4-chloro-2-[[2-[4-[(2R,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is COc1cc(N2C[C@H](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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

The InChIKey is CSODLCNAWGDCNE-HZPDHXFCSA-N. The full InChI is InChI=1S/C27H32ClF2N7O4/c1-27(2,38)17-9-19(30)18(28)10-20(17)32-25-6-7-31-26(34-25)33-21-11-23(37(39)40)22(12-24(21)41-5)36-13-15(29)8-16(36)14-35(3)4/h6-7,9-12,15-16,38H,8,13-14H2,1-5H3,(H2,31,32,33,34)/t15-,16-/m1/s1.

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

2-[4-chloro-2-[[2-[4-[(2R,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol has a molecular weight of 592.05 g/mol, XLogP of 5.38, 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,4R)-2-[(dimethylamino)methyl]-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 155624430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155624430 — identifiers, structure, computed properties (public domain)

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