1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one

C31H28FN7O2 — CID 167268318

About 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one

1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one (PubChem CID 167268318) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
• PubChem CID: 167268318
• Molecular Formula: C31H28FN7O2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.23
• IUPAC Name: 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@@H]2CC[C@H]1[C@H](c1ccc3ncnc(Nc4cc(C)c(Oc5ccc6c(c5)ncn6C)cc4F)c3n1)C2
• InChI: InChI=1S/C31H28FN7O2/c1-4-29(40)39-18-5-9-26(39)20(12-18)22-7-8-23-30(36-22)31(34-15-33-23)37-24-11-17(2)28(14-21(24)32)41-19-6-10-27-25(13-19)35-16-38(27)3/h4,6-8,10-11,13-16,18,20,26H,1,5,9,12H2,2-3H3,(H,33,34,37)/t18-,20+,26+/m1/s1
• InChIKey: NOOVSJLIWPFNRE-FXABVQRQSA-N
• XLogP: 5.93
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one (CID 167268318) is 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1[C@H](c1ccc3ncnc(Nc4cc(C)c(Oc5ccc6c(c5)ncn6C)cc4F)c3n1)C2.

What is the InChIKey of 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?

The InChIKey is NOOVSJLIWPFNRE-FXABVQRQSA-N. The full InChI is InChI=1S/C31H28FN7O2/c1-4-29(40)39-18-5-9-26(39)20(12-18)22-7-8-23-30(36-22)31(34-15-33-23)37-24-11-17(2)28(14-21(24)32)41-19-6-10-27-25(13-19)35-16-38(27)3/h4,6-8,10-11,13-16,18,20,26H,1,5,9,12H2,2-3H3,(H,33,34,37)/t18-,20+,26+/m1/s1.

What are the key properties of 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one?

1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one has a molecular weight of 549.61 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one is sourced from PubChem (CID 167268318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).