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

C30H28N8O2 — CID 170984032

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

1-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one (PubChem CID 170984032) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-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-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
• PubChem CID: 170984032
• Molecular Formula: C30H28N8O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.23
• IUPAC Name: 1-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-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(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4)c3n1)C2
• InChI: InChI=1S/C30H28N8O2/c1-4-27(39)38-19-6-9-25(38)21(12-19)22-7-8-23-28(36-22)29(33-15-32-23)35-18-5-10-26(17(2)11-18)40-20-13-24-30(31-14-20)37(3)16-34-24/h4-5,7-8,10-11,13-16,19,21,25H,1,6,9,12H2,2-3H3,(H,32,33,35)/t19-,21+,25+/m0/s1
• InChIKey: PHYJTUFZJFCEMD-PIBDYAPNSA-N
• XLogP: 5.18
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	5.18
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,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-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-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one (CID 170984032) is 1-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-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-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-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-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-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(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4)c3n1)C2.

What is the InChIKey of 1-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-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 PHYJTUFZJFCEMD-PIBDYAPNSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-4-27(39)38-19-6-9-25(38)21(12-19)22-7-8-23-28(36-22)29(33-15-32-23)35-18-5-10-26(17(2)11-18)40-20-13-24-30(31-14-20)37(3)16-34-24/h4-5,7-8,10-11,13-16,19,21,25H,1,6,9,12H2,2-3H3,(H,32,33,35)/t19-,21+,25+/m0/s1.

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

1-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-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 532.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S,4S)-2-[4-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-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 170984032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).