4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline

C32H35FN8 — CID 145034081

About 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline

4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline (PubChem CID 145034081) has the molecular formula C32H35FN8 and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline.

Molecular Properties

• Compound Name: 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline
• PubChem CID: 145034081
• Molecular Formula: C32H35FN8
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.30
• IUPAC Name: 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline
• SMILES: Cc1cc2c(c(F)c1-c1cncc(CN3CCCCC3)c1)C(c1nc3c(N4CCCCC4)nccc3[nH]1)=NC1CN21
• InChI: InChI=1S/C32H35FN8/c1-20-14-24-27(28(33)26(20)22-15-21(16-34-17-22)18-39-10-4-2-5-11-39)30(37-25-19-41(24)25)31-36-23-8-9-35-32(29(23)38-31)40-12-6-3-7-13-40/h8-9,14-17,25H,2-7,10-13,18-19H2,1H3,(H,36,38)
• InChIKey: LHORNHAMHJZKSU-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 76.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline?

The IUPAC name of 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline (CID 145034081) is 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline.

What is the SMILES notation for 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline?

The canonical SMILES for 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline is Cc1cc2c(c(F)c1-c1cncc(CN3CCCCC3)c1)C(c1nc3c(N4CCCCC4)nccc3[nH]1)=NC1CN21.

What is the InChIKey of 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline?

The InChIKey is LHORNHAMHJZKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN8/c1-20-14-24-27(28(33)26(20)22-15-21(16-34-17-22)18-39-10-4-2-5-11-39)30(37-25-19-41(24)25)31-36-23-8-9-35-32(29(23)38-31)40-12-6-3-7-13-40/h8-9,14-17,25H,2-7,10-13,18-19H2,1H3,(H,36,38).

What are the key properties of 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline?

4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline has a molecular weight of 550.69 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-6-methyl-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline is sourced from PubChem (CID 145034081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).