2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C31H33ClF3N5 — CID 69438346

IUPAC2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCC(N)(c1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C1CCCCC1
InChIInChI=1S/C31H33ClF3N5/c1-2-30(36,22-10-4-3-5-11-22)29-39-26-19-21(27-24(31(33,34)35)12-8-17-37-27)14-15-23(26)28(40-29)38-18-16-20-9-6-7-13-25(20)32/h6-9,12-15,17,19,22H,2-5,10-11,16,18,36H2,1H3,(H,38,39,40)
InChIKeyHBHSRWGWEKUJNE-UHFFFAOYSA-N
MW568.09 g/mol
LogP8.16
Rot. Bonds8

About 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 69438346) has the molecular formula C31H33ClF3N5 and a molecular weight of 568.09 g/mol. Its IUPAC name is 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID69438346
Molecular FormulaC31H33ClF3N5
Molecular Weight568.09 g/mol
Exact Mass567.24
IUPAC Name2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCC(N)(c1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C1CCCCC1
InChIInChI=1S/C31H33ClF3N5/c1-2-30(36,22-10-4-3-5-11-22)29-39-26-19-21(27-24(31(33,34)35)12-8-17-37-27)14-15-23(26)28(40-29)38-18-16-20-9-6-7-13-25(20)32/h6-9,12-15,17,19,22H,2-5,10-11,16,18,36H2,1H3,(H,38,39,40)
InChIKeyHBHSRWGWEKUJNE-UHFFFAOYSA-N
XLogP8.16
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.09
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 69438346) is 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCC(N)(c1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C1CCCCC1.
What is the InChIKey of 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is HBHSRWGWEKUJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N5/c1-2-30(36,22-10-4-3-5-11-22)29-39-26-19-21(27-24(31(33,34)35)12-8-17-37-27)14-15-23(26)28(40-29)38-18-16-20-9-6-7-13-25(20)32/h6-9,12-15,17,19,22H,2-5,10-11,16,18,36H2,1H3,(H,38,39,40).
What are the key properties of 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 568.09 g/mol, XLogP of 8.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-cyclohexylpropyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 69438346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).