1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C31H29FN8O2 — CID 166544386

About 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 166544386) has the molecular formula C31H29FN8O2 and a molecular weight of 564.63 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 166544386
• Molecular Formula: C31H29FN8O2
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.24
• IUPAC Name: 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n1)C2
• InChI: InChI=1S/C31H29FN8O2/c1-4-27(41)40-19-5-6-20(40)12-18(11-19)22-7-8-24-29(37-22)30(35-15-34-24)38-23-9-10-26(17(2)28(23)32)42-21-13-25-31(33-14-21)39(3)16-36-25/h4,7-10,13-16,18-20H,1,5-6,11-12H2,2-3H3,(H,34,35,38)/t18?,19-,20+
• InChIKey: LGTNQLGGCZRUIM-IHWFROFDSA-N
• XLogP: 5.71
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 166544386) is 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n1)C2.

What is the InChIKey of 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is LGTNQLGGCZRUIM-IHWFROFDSA-N. The full InChI is InChI=1S/C31H29FN8O2/c1-4-27(41)40-19-5-6-20(40)12-18(11-19)22-7-8-24-29(37-22)30(35-15-34-24)38-23-9-10-26(17(2)28(23)32)42-21-13-25-31(33-14-21)39(3)16-36-25/h4,7-10,13-16,18-20H,1,5-6,11-12H2,2-3H3,(H,34,35,38)/t18?,19-,20+.

What are the key properties of 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 564.63 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 166544386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).