N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C29H29ClF3N5 — CID 58970403

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC1CCN(Cc2nc(NCCc3ccccc3Cl)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C29H29ClF3N5/c1-19-11-15-38(16-12-19)18-26-36-25-17-21(27-23(29(31,32)33)6-4-13-34-27)8-9-22(25)28(37-26)35-14-10-20-5-2-3-7-24(20)30/h2-9,13,17,19H,10-12,14-16,18H2,1H3,(H,35,36,37)
InChIKeyRSZAAKILIRXASP-UHFFFAOYSA-N
MW540.03 g/mol
LogP7.25
Rot. Bonds7

About N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970403) has the molecular formula C29H29ClF3N5 and a molecular weight of 540.03 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970403
Molecular FormulaC29H29ClF3N5
Molecular Weight540.03 g/mol
Exact Mass539.21
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC1CCN(Cc2nc(NCCc3ccccc3Cl)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C29H29ClF3N5/c1-19-11-15-38(16-12-19)18-26-36-25-17-21(27-23(29(31,32)33)6-4-13-34-27)8-9-22(25)28(37-26)35-14-10-20-5-2-3-7-24(20)30/h2-9,13,17,19H,10-12,14-16,18H2,1H3,(H,35,36,37)
InChIKeyRSZAAKILIRXASP-UHFFFAOYSA-N
XLogP7.25
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11247522
CID 11247522
CID 56928390
CID 56928390
CID 10316032
CID 10316032
CID 10248318
CID 10248318
CID 44223999
CID 44223999
CID 10267580
CID 10267580
CID 70684938
CID 70684938
CID 5328148
CID 5328148
CID 5328163
CID 5328163
CID 5328164
CID 5328164
CID 5328166
CID 5328166
CID 5328168
CID 5328168

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970403) is N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC1CCN(Cc2nc(NCCc3ccccc3Cl)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is RSZAAKILIRXASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5/c1-19-11-15-38(16-12-19)18-26-36-25-17-21(27-23(29(31,32)33)6-4-13-34-27)8-9-22(25)28(37-26)35-14-10-20-5-2-3-7-24(20)30/h2-9,13,17,19H,10-12,14-16,18H2,1H3,(H,35,36,37).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 540.03 g/mol, XLogP of 7.25, 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-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).