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

C31H28FN7O2 — CID 170984037

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

1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 170984037) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 170984037
• Molecular Formula: C31H28FN7O2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.23
• IUPAC Name: 1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H]2C[C@@H]1C[C@H]2c1ccc2ncnc(Nc3cc(C)c(Oc4ccc5c(c4)ncn5C)cc3F)c2n1
• InChI: InChI=1S/C31H28FN7O2/c1-4-29(40)39-14-18-10-19(39)11-21(18)23-6-7-24-30(36-23)31(34-15-33-24)37-25-9-17(2)28(13-22(25)32)41-20-5-8-27-26(12-20)35-16-38(27)3/h4-9,12-13,15-16,18-19,21H,1,10-11,14H2,2-3H3,(H,33,34,37)/t18-,19-,21-/m1/s1
• InChIKey: OBHIBYHBFCRFQV-SFHLNBCPSA-N
• XLogP: 5.79
• 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	5.79
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-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 170984037) is 1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2C[C@@H]1C[C@H]2c1ccc2ncnc(Nc3cc(C)c(Oc4ccc5c(c4)ncn5C)cc3F)c2n1.

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

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

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

1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 549.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170984037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).