8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine

C27H24F3N5 — CID 118600176

About 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine

8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine (PubChem CID 118600176) has the molecular formula C27H24F3N5 and a molecular weight of 475.52 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine.

Molecular Properties

• Compound Name: 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine
• PubChem CID: 118600176
• Molecular Formula: C27H24F3N5
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.20
• IUPAC Name: 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine
• SMILES: Cc1nc(N/C=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2c(CC3CC3)cccc12
• InChI: InChI=1S/C27H24F3N5/c1-17-24-7-2-4-19(14-18-8-9-18)25(24)35-26(33-17)31-13-12-21-10-11-23(16-32-21)34-22-6-3-5-20(15-22)27(28,29)30/h2-7,10-13,15-16,18,34H,8-9,14H2,1H3,(H,31,33,35)/b13-12+
• InChIKey: JRPGNSZHDZNXIC-OUKQBFOZSA-N
• XLogP: 7.13
• TPSA: 62.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine?

The IUPAC name of 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine (CID 118600176) is 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine.

What is the SMILES notation for 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine?

The canonical SMILES for 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine is Cc1nc(N/C=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2c(CC3CC3)cccc12.

What is the InChIKey of 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine?

The InChIKey is JRPGNSZHDZNXIC-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H24F3N5/c1-17-24-7-2-4-19(14-18-8-9-18)25(24)35-26(33-17)31-13-12-21-10-11-23(16-32-21)34-22-6-3-5-20(15-22)27(28,29)30/h2-7,10-13,15-16,18,34H,8-9,14H2,1H3,(H,31,33,35)/b13-12+.

What are the key properties of 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine?

8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine has a molecular weight of 475.52 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylmethyl)-4-methyl-N-[(E)-2-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]ethenyl]quinazolin-2-amine is sourced from PubChem (CID 118600176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).