2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C28H25F6N5 — CID 22030183

IUPAC2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CNC3CCCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H25F6N5/c29-27(30,31)18-9-11-20(12-10-18)37-26-21-13-8-17(25-22(28(32,33)34)7-4-14-35-25)15-23(21)38-24(39-26)16-36-19-5-2-1-3-6-19/h4,7-15,19,36H,1-3,5-6,16H2,(H,37,38,39)
InChIKeyUFCXYTPWHJOWBM-UHFFFAOYSA-N
MW545.53 g/mol
LogP7.90
Rot. Bonds6

About 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030183) has the molecular formula C28H25F6N5 and a molecular weight of 545.53 g/mol. Its IUPAC name is 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030183
Molecular FormulaC28H25F6N5
Molecular Weight545.53 g/mol
Exact Mass545.20
IUPAC Name2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CNC3CCCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C28H25F6N5/c29-27(30,31)18-9-11-20(12-10-18)37-26-21-13-8-17(25-22(28(32,33)34)7-4-14-35-25)15-23(21)38-24(39-26)16-36-19-5-2-1-3-6-19/h4,7-15,19,36H,1-3,5-6,16H2,(H,37,38,39)
InChIKeyUFCXYTPWHJOWBM-UHFFFAOYSA-N
XLogP7.90
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030183) is 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(CNC3CCCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is UFCXYTPWHJOWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N5/c29-27(30,31)18-9-11-20(12-10-18)37-26-21-13-8-17(25-22(28(32,33)34)7-4-14-35-25)15-23(21)38-24(39-26)16-36-19-5-2-1-3-6-19/h4,7-15,19,36H,1-3,5-6,16H2,(H,37,38,39).
What are the key properties of 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 545.53 g/mol, XLogP of 7.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylamino)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).