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

C26H30ClF2N7O4 — CID 155624406

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

2-[4-chloro-2-[[2-[4-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (PubChem CID 155624406) has the molecular formula C26H30ClF2N7O4 and a molecular weight of 578.02 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-[4-[(3S,4R)-3-(dimethylamino)-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-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
• PubChem CID: 155624406
• Molecular Formula: C26H30ClF2N7O4
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[4-chloro-2-[[2-[4-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N2C[C@@H](F)[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C26H30ClF2N7O4/c1-26(2,37)14-8-16(28)15(27)9-18(14)31-24-6-7-30-25(33-24)32-19-10-21(36(38)39)20(11-23(19)40-5)35-12-17(29)22(13-35)34(3)4/h6-11,17,22,37H,12-13H2,1-5H3,(H2,30,31,32,33)/t17-,22+/m1/s1
• InChIKey: GHCHSSOGMAUICW-VGSWGCGISA-N
• XLogP: 4.99
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	4.99
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-[(3S,4R)-3-(dimethylamino)-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-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol (CID 155624406) is 2-[4-chloro-2-[[2-[4-[(3S,4R)-3-(dimethylamino)-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-[(3S,4R)-3-(dimethylamino)-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-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is COc1cc(N2C[C@@H](F)[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-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol?

The InChIKey is GHCHSSOGMAUICW-VGSWGCGISA-N. The full InChI is InChI=1S/C26H30ClF2N7O4/c1-26(2,37)14-8-16(28)15(27)9-18(14)31-24-6-7-30-25(33-24)32-19-10-21(36(38)39)20(11-23(19)40-5)35-12-17(29)22(13-35)34(3)4/h6-11,17,22,37H,12-13H2,1-5H3,(H2,30,31,32,33)/t17-,22+/m1/s1.

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

2-[4-chloro-2-[[2-[4-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol has a molecular weight of 578.02 g/mol, XLogP of 4.99, 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-[(3S,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 155624406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).