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

C₂₇H₃₃ClFN₇O₄ — CID 155624450

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

2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol (PubChem CID 155624450) has the molecular formula C₂₇H₃₃ClFN₇O₄ and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol
• PubChem CID: 155624450
• Molecular Formula: C₂₇H₃₃ClFN₇O₄
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.23
• IUPAC Name: 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol
• SMILES: CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ccnc(Nc2cc([N+](=O)[O-])c(N3CC[C@@H](N(C)C)C3)cc2OC)n1
• InChI: InChI=1S/C27H33ClFN7O4/c1-6-27(2,37)17-11-19(29)18(28)12-20(17)31-25-7-9-30-26(33-25)32-21-13-23(36(38)39)22(14-24(21)40-5)35-10-8-16(15-35)34(3)4/h7,9,11-14,16,37H,6,8,10,15H2,1-5H3,(H2,30,31,32,33)/t16-,27?/m1/s1
• InChIKey: JJHGLQDURVHIGV-DKEDTHNGSA-N
• XLogP: 5.43
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	5.43
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]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol?

The IUPAC name of 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol (CID 155624450) is 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol.

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

The canonical SMILES for 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol is CCC(C)(O)c1cc(F)c(Cl)cc1Nc1ccnc(Nc2cc([N+](=O)[O-])c(N3CC[C@@H](N(C)C)C3)cc2OC)n1.

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

The InChIKey is JJHGLQDURVHIGV-DKEDTHNGSA-N. The full InChI is InChI=1S/C27H33ClFN7O4/c1-6-27(2,37)17-11-19(29)18(28)12-20(17)31-25-7-9-30-26(33-25)32-21-13-23(36(38)39)22(14-24(21)40-5)35-10-8-16(15-35)34(3)4/h7,9,11-14,16,37H,6,8,10,15H2,1-5H3,(H2,30,31,32,33)/t16-,27?/m1/s1.

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

2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol has a molecular weight of 574.06 g/mol, XLogP of 5.43, 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]butan-2-ol is sourced from PubChem (CID 155624450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155624450 — identifiers, structure, computed properties (public domain)

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