N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine

C29H26F3N9 — CID 155756975

About N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine

N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (PubChem CID 155756975) has the molecular formula C29H26F3N9 and a molecular weight of 557.58 g/mol. Its IUPAC name is N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
• PubChem CID: 155756975
• Molecular Formula: C29H26F3N9
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.23
• IUPAC Name: N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
• SMILES: Cc1cc(Nc2nc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(C(F)(F)F)nc4)nc3)nc3ccccc23)n[nH]1
• InChI: InChI=1S/C29H26F3N9/c1-17-10-25(39-38-17)36-28-22-4-2-3-5-23(22)35-27(37-28)19-7-9-26(34-13-19)40-15-20-11-21(16-40)41(20)14-18-6-8-24(33-12-18)29(30,31)32/h2-10,12-13,20-21H,11,14-16H2,1H3,(H2,35,36,37,38,39)
• InChIKey: HECQIADTRNJFNV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

The IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (CID 155756975) is N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

The canonical SMILES for N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is Cc1cc(Nc2nc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(C(F)(F)F)nc4)nc3)nc3ccccc23)n[nH]1.

What is the InChIKey of N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

The InChIKey is HECQIADTRNJFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N9/c1-17-10-25(39-38-17)36-28-22-4-2-3-5-23(22)35-27(37-28)19-7-9-26(34-13-19)40-15-20-11-21(16-40)41(20)14-18-6-8-24(33-12-18)29(30,31)32/h2-10,12-13,20-21H,11,14-16H2,1H3,(H2,35,36,37,38,39).

What are the key properties of N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine has a molecular weight of 557.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 155756975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).