2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol

C26H23F6N5O — CID 22030071

About 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol

2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol (PubChem CID 22030071) has the molecular formula C26H23F6N5O and a molecular weight of 535.49 g/mol. Its IUPAC name is 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol.

Molecular Properties

• Compound Name: 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol
• PubChem CID: 22030071
• Molecular Formula: C26H23F6N5O
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.18
• IUPAC Name: 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol
• SMILES: CC(C)(CO)NCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
• InChI: InChI=1S/C26H23F6N5O/c1-24(2,14-38)34-13-21-36-20-12-15(22-19(26(30,31)32)4-3-11-33-22)5-10-18(20)23(37-21)35-17-8-6-16(7-9-17)25(27,28)29/h3-12,34,38H,13-14H2,1-2H3,(H,35,36,37)
• InChIKey: GLGLPWNSYADMMF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol?

The IUPAC name of 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol (CID 22030071) is 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol.

What is the SMILES notation for 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol?

The canonical SMILES for 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol is CC(C)(CO)NCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.

What is the InChIKey of 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol?

The InChIKey is GLGLPWNSYADMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O/c1-24(2,14-38)34-13-21-36-20-12-15(22-19(26(30,31)32)4-3-11-33-22)5-10-18(20)23(37-21)35-17-8-6-16(7-9-17)25(27,28)29/h3-12,34,38H,13-14H2,1-2H3,(H,35,36,37).

What are the key properties of 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol?

2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol has a molecular weight of 535.49 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol is sourced from PubChem (CID 22030071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).