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

C26H28ClF4N7O4 — CID 155624483

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

2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 155624483) has the molecular formula C26H28ClF4N7O4 and a molecular weight of 614.00 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]-1,1,1-trifluoropropan-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]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 155624483
• Molecular Formula: C26H28ClF4N7O4
• Molecular Weight: 614.00 g/mol
• Exact Mass: 613.18
• IUPAC Name: 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)n1
• InChI: InChI=1S/C26H28ClF4N7O4/c1-25(39,26(29,30)31)15-9-17(28)16(27)10-18(15)33-23-5-7-32-24(35-23)34-19-11-21(38(40)41)20(12-22(19)42-4)37-8-6-14(13-37)36(2)3/h5,7,9-12,14,39H,6,8,13H2,1-4H3,(H2,32,33,34,35)/t14-,25?/m1/s1
• InChIKey: ZPZOGWGGJWPQKG-SUUGVPPDSA-N
• XLogP: 5.58
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.00
LogP ≤ 5	5.58
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]-1,1,1-trifluoropropan-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]-1,1,1-trifluoropropan-2-ol (CID 155624483) is 2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-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]-1,1,1-trifluoropropan-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]-1,1,1-trifluoropropan-2-ol is COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(O)C(F)(F)F)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]-1,1,1-trifluoropropan-2-ol?

The InChIKey is ZPZOGWGGJWPQKG-SUUGVPPDSA-N. The full InChI is InChI=1S/C26H28ClF4N7O4/c1-25(39,26(29,30)31)15-9-17(28)16(27)10-18(15)33-23-5-7-32-24(35-23)34-19-11-21(38(40)41)20(12-22(19)42-4)37-8-6-14(13-37)36(2)3/h5,7,9-12,14,39H,6,8,13H2,1-4H3,(H2,32,33,34,35)/t14-,25?/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]-1,1,1-trifluoropropan-2-ol?

2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 614.00 g/mol, XLogP of 5.58, 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]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 155624483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).