N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane

C32H37ClF3N5 — CID 143106454

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane
SMILESCC.CC1CC(C)CN(Cc2nc(NCCc3ccccc3Cl)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C30H31ClF3N5.C2H6/c1-19-14-20(2)17-39(16-19)18-27-37-26-15-22(28-24(30(32,33)34)7-5-12-35-28)9-10-23(26)29(38-27)36-13-11-21-6-3-4-8-25(21)31;1-2/h3-10,12,15,19-20H,11,13-14,16-18H2,1-2H3,(H,36,37,38);1-2H3
InChIKeyDQNWSQMCCUETJE-UHFFFAOYSA-N
MW584.13 g/mol
LogP8.52
Rot. Bonds7

About N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane

N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane (PubChem CID 143106454) has the molecular formula C32H37ClF3N5 and a molecular weight of 584.13 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane
PubChem CID143106454
Molecular FormulaC32H37ClF3N5
Molecular Weight584.13 g/mol
Exact Mass583.27
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane
SMILESCC.CC1CC(C)CN(Cc2nc(NCCc3ccccc3Cl)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C1
InChIInChI=1S/C30H31ClF3N5.C2H6/c1-19-14-20(2)17-39(16-19)18-27-37-26-15-22(28-24(30(32,33)34)7-5-12-35-28)9-10-23(26)29(38-27)36-13-11-21-6-3-4-8-25(21)31;1-2/h3-10,12,15,19-20H,11,13-14,16-18H2,1-2H3,(H,36,37,38);1-2H3
InChIKeyDQNWSQMCCUETJE-UHFFFAOYSA-N
XLogP8.52
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.13
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ngd-8243
CID 11247522
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
3-[6-(2,6-Dichlorophenyl)-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}pyrido[2,3-d]pyrimidin-7-yl]-1-phenylurea
CID 5328163
6-Arylpyrido[2,3-d]pyrimidine deriv. 64
CID 5328166
3-[6-(2,6-Dichlorophenyl)-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}pyrido[2,3-d]pyrimidin-7-yl]-1-(4-methylphenyl)urea
CID 5328168
6-Arylpyrido[2,3-d]pyrimidine deriv. 70
CID 5328172
6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
Aminoquinazoline, 18
CID 24863671
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
(5-Trifluoromethylpyridin-2-yl)-[7-(3-trifluoromethylpyridin-2-yl)quinazolin-4-yl]amine
CID 10238224
2-methyl-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 10238413

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane (CID 143106454) is N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane is CC.CC1CC(C)CN(Cc2nc(NCCc3ccccc3Cl)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane?
The InChIKey is DQNWSQMCCUETJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5.C2H6/c1-19-14-20(2)17-39(16-19)18-27-37-26-15-22(28-24(30(32,33)34)7-5-12-35-28)9-10-23(26)29(38-27)36-13-11-21-6-3-4-8-25(21)31;1-2/h3-10,12,15,19-20H,11,13-14,16-18H2,1-2H3,(H,36,37,38);1-2H3.
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane?
N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane has a molecular weight of 584.13 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-[(3,5-dimethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine;ethane is sourced from PubChem (CID 143106454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).