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

C28H29ClF3N5 — CID 58970430

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCN(Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C(C)C
InChIInChI=1S/C28H29ClF3N5/c1-4-37(18(2)3)17-25-35-24-16-20(26-22(28(30,31)32)9-7-14-33-26)11-12-21(24)27(36-25)34-15-13-19-8-5-6-10-23(19)29/h5-12,14,16,18H,4,13,15,17H2,1-3H3,(H,34,35,36)
InChIKeyHCONIJSVXQFLFR-UHFFFAOYSA-N
MW528.02 g/mol
LogP7.25
Rot. Bonds9

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

N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970430) has the molecular formula C28H29ClF3N5 and a molecular weight of 528.02 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970430
Molecular FormulaC28H29ClF3N5
Molecular Weight528.02 g/mol
Exact Mass527.21
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCN(Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C(C)C
InChIInChI=1S/C28H29ClF3N5/c1-4-37(18(2)3)17-25-35-24-16-20(26-22(28(30,31)32)9-7-14-33-26)11-12-21(24)27(36-25)34-15-13-19-8-5-6-10-23(19)29/h5-12,14,16,18H,4,13,15,17H2,1-3H3,(H,34,35,36)
InChIKeyHCONIJSVXQFLFR-UHFFFAOYSA-N
XLogP7.25
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
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-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970430) is N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCN(Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C(C)C.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is HCONIJSVXQFLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5/c1-4-37(18(2)3)17-25-35-24-16-20(26-22(28(30,31)32)9-7-14-33-26)11-12-21(24)27(36-25)34-15-13-19-8-5-6-10-23(19)29/h5-12,14,16,18H,4,13,15,17H2,1-3H3,(H,34,35,36).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 528.02 g/mol, XLogP of 7.25, 9 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-[[ethyl(propan-2-yl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).