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

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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).