4-fluoro-6-methyl-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline

C32H30FN7S — CID 145037176

About 4-fluoro-6-methyl-3-[7-(5-methylthiophen-2-yl)-3H-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-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline (PubChem CID 145037176) has the molecular formula C32H30FN7S and a molecular weight of 563.71 g/mol. Its IUPAC name is 4-fluoro-6-methyl-3-[7-(5-methylthiophen-2-yl)-3H-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-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline
• PubChem CID: 145037176
• Molecular Formula: C32H30FN7S
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.23
• IUPAC Name: 4-fluoro-6-methyl-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline
• SMILES: Cc1ccc(-c2cncc3[nH]c(C4=NC5CN5c5cc(C)c(-c6cncc(CN7CCCCC7)c6)c(F)c54)nc23)s1
• InChI: InChI=1S/C32H30FN7S/c1-18-10-24-28(29(33)27(18)21-11-20(12-34-13-21)16-39-8-4-3-5-9-39)31(37-26-17-40(24)26)32-36-23-15-35-14-22(30(23)38-32)25-7-6-19(2)41-25/h6-7,10-15,26H,3-5,8-9,16-17H2,1-2H3,(H,36,38)
• InChIKey: GOUAXSIPAZPPLQ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 73.07 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	563.71
LogP ≤ 5	6.49
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-[7-(5-methylthiophen-2-yl)-3H-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-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline (CID 145037176) is 4-fluoro-6-methyl-3-[7-(5-methylthiophen-2-yl)-3H-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-[7-(5-methylthiophen-2-yl)-3H-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-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline is Cc1ccc(-c2cncc3[nH]c(C4=NC5CN5c5cc(C)c(-c6cncc(CN7CCCCC7)c6)c(F)c54)nc23)s1.

What is the InChIKey of 4-fluoro-6-methyl-3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1,1a-dihydroazirino[1,2-a]quinazoline?

The InChIKey is GOUAXSIPAZPPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7S/c1-18-10-24-28(29(33)27(18)21-11-20(12-34-13-21)16-39-8-4-3-5-9-39)31(37-26-17-40(24)26)32-36-23-15-35-14-22(30(23)38-32)25-7-6-19(2)41-25/h6-7,10-15,26H,3-5,8-9,16-17H2,1-2H3,(H,36,38).

What are the key properties of 4-fluoro-6-methyl-3-[7-(5-methylthiophen-2-yl)-3H-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-[7-(5-methylthiophen-2-yl)-3H-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 563.71 g/mol, XLogP of 6.49, 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-[7-(5-methylthiophen-2-yl)-3H-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 145037176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).