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

C29H27F6N5 — CID 23537077

IUPAC2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN(Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C1CCCCC1
InChIInChI=1S/C29H27F6N5/c1-40(21-6-3-2-4-7-21)17-25-38-24-16-18(26-23(29(33,34)35)8-5-15-36-26)9-14-22(24)27(39-25)37-20-12-10-19(11-13-20)28(30,31)32/h5,8-16,21H,2-4,6-7,17H2,1H3,(H,37,38,39)
InChIKeyBNIVWEJZODEFGI-UHFFFAOYSA-N
MW559.56 g/mol
LogP8.24
Rot. Bonds6

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

2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 23537077) has the molecular formula C29H27F6N5 and a molecular weight of 559.56 g/mol. Its IUPAC name is 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID23537077
Molecular FormulaC29H27F6N5
Molecular Weight559.56 g/mol
Exact Mass559.22
IUPAC Name2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN(Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C1CCCCC1
InChIInChI=1S/C29H27F6N5/c1-40(21-6-3-2-4-7-21)17-25-38-24-16-18(26-23(29(33,34)35)8-5-15-36-26)9-14-22(24)27(39-25)37-20-12-10-19(11-13-20)28(30,31)32/h5,8-16,21H,2-4,6-7,17H2,1H3,(H,37,38,39)
InChIKeyBNIVWEJZODEFGI-UHFFFAOYSA-N
XLogP8.24
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine with MolForge

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Related Compounds

Ngd-8243
CID 11247522
(6,7-Difluoro-quinazolin-4-YL)-(1-methyl-2,2-diphenyl-ethyl)-amine
CID 5496989
N-benzyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 667555
Sri-9439
CID 446752
6-Amino-4-[(3-methylphenyl)amino]pyrido[3,4-d]pyrimidine
CID 5328375
6-N-methyl-4-N-(3-methylphenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328376
N-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)quinolin-7-amine
CID 10248318
[N-(2,4-Diaminopteridin-6-YL)-methyl]-dibenz[B,F]azepine
CID 446744
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
N-benzyl-2-pyridin-4-ylquinazolin-4-amine
CID 921562
N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
4-Pteridinamine, 7-(4-(dimethylamino)phenyl)-
CID 3056069

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 23537077) is 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CN(Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is BNIVWEJZODEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N5/c1-40(21-6-3-2-4-7-21)17-25-38-24-16-18(26-23(29(33,34)35)8-5-15-36-26)9-14-22(24)27(39-25)37-20-12-10-19(11-13-20)28(30,31)32/h5,8-16,21H,2-4,6-7,17H2,1H3,(H,37,38,39).
What are the key properties of 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 559.56 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 23537077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).