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

C31H35ClF3N5 — CID 58970434

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCN(CCCC)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C31H35ClF3N5/c1-3-5-18-40(19-6-4-2)21-28-38-27-20-23(29-25(31(33,34)35)11-9-16-36-29)13-14-24(27)30(39-28)37-17-15-22-10-7-8-12-26(22)32/h7-14,16,20H,3-6,15,17-19,21H2,1-2H3,(H,37,38,39)
InChIKeyDELAPXREFGTSFT-UHFFFAOYSA-N
MW570.10 g/mol
LogP8.42
Rot. Bonds13

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

N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970434) has the molecular formula C31H35ClF3N5 and a molecular weight of 570.10 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970434
Molecular FormulaC31H35ClF3N5
Molecular Weight570.10 g/mol
Exact Mass569.25
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCN(CCCC)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C31H35ClF3N5/c1-3-5-18-40(19-6-4-2)21-28-38-27-20-23(29-25(31(33,34)35)11-9-16-36-29)13-14-24(27)30(39-28)37-17-15-22-10-7-8-12-26(22)32/h7-14,16,20H,3-6,15,17-19,21H2,1-2H3,(H,37,38,39)
InChIKeyDELAPXREFGTSFT-UHFFFAOYSA-N
XLogP8.42
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.10
LogP ≤ 58.42
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-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970434) is N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCCCN(CCCC)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is DELAPXREFGTSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N5/c1-3-5-18-40(19-6-4-2)21-28-38-27-20-23(29-25(31(33,34)35)11-9-16-36-29)13-14-24(27)30(39-28)37-17-15-22-10-7-8-12-26(22)32/h7-14,16,20H,3-6,15,17-19,21H2,1-2H3,(H,37,38,39).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 570.10 g/mol, XLogP of 8.42, 13 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-[(dibutylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).