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

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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).