1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one

C29H26FN9O2 — CID 166543986

About 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one

1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one (PubChem CID 166543986) has the molecular formula C29H26FN9O2 and a molecular weight of 551.59 g/mol. Its IUPAC name is 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one
• PubChem CID: 166543986
• Molecular Formula: C29H26FN9O2
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.22
• IUPAC Name: 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CC1CN(c1ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n1)C2
• InChI: InChI=1S/C29H26FN9O2/c1-4-25(40)39-17-9-18(39)13-38(12-17)24-8-6-21-27(36-24)28(33-14-32-21)35-20-5-7-23(16(2)26(20)30)41-19-10-22-29(31-11-19)37(3)15-34-22/h4-8,10-11,14-15,17-18H,1,9,12-13H2,2-3H3,(H,32,33,35)
• InChIKey: CXNMBJLJDVMVDZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one (CID 166543986) is 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one is C=CC(=O)N1C2CC1CN(c1ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n1)C2.

What is the InChIKey of 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one?

The InChIKey is CXNMBJLJDVMVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O2/c1-4-25(40)39-17-9-18(39)13-38(12-17)24-8-6-21-27(36-24)28(33-14-32-21)35-20-5-7-23(16(2)26(20)30)41-19-10-22-29(31-11-19)37(3)15-34-22/h4-8,10-11,14-15,17-18H,1,9,12-13H2,2-3H3,(H,32,33,35).

What are the key properties of 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one?

1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one has a molecular weight of 551.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 166543986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).