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

C26H31ClFN7O4 — CID 169061722

About 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]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]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (PubChem CID 169061722) has the molecular formula C26H31ClFN7O4 and a molecular weight of 560.03 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]propan-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]propan-2-ol
• PubChem CID: 169061722
• Molecular Formula: C26H31ClFN7O4
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.21
• IUPAC Name: 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C26H31ClFN7O4/c1-26(2,36)16-10-18(28)17(27)11-19(16)30-24-6-8-29-25(32-24)31-20-12-22(35(37)38)21(13-23(20)39-5)34-9-7-15(14-34)33(3)4/h6,8,10-13,15,36H,7,9,14H2,1-5H3,(H2,29,30,31,32)/t15-/m1/s1
• InChIKey: HAJYLKHLYXPFJY-OAHLLOKOSA-N
• XLogP: 5.04
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	5.04
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]propan-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]propan-2-ol (CID 169061722) is 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is COc1cc(N2CC[C@@H](N(C)C)C2)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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

The InChIKey is HAJYLKHLYXPFJY-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H31ClFN7O4/c1-26(2,36)16-10-18(28)17(27)11-19(16)30-24-6-8-29-25(32-24)31-20-12-22(35(37)38)21(13-23(20)39-5)34-9-7-15(14-34)33(3)4/h6,8,10-13,15,36H,7,9,14H2,1-5H3,(H2,29,30,31,32)/t15-/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]propan-2-ol?

2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol has a molecular weight of 560.03 g/mol, XLogP of 5.04, 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]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 169061722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).