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

C26H23F6N5O — CID 22030071

IUPAC2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol
SMILESCC(C)(CO)NCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=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)
InChIKeyGLGLPWNSYADMMF-UHFFFAOYSA-N
MW535.49 g/mol
LogP6.33
Rot. Bonds7

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 Name2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol
PubChem CID22030071
Molecular FormulaC26H23F6N5O
Molecular Weight535.49 g/mol
Exact Mass535.18
IUPAC Name2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol
SMILESCC(C)(CO)NCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=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)
InChIKeyGLGLPWNSYADMMF-UHFFFAOYSA-N
XLogP6.33
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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).