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

C30H33ClF3N5 — CID 58970444

IUPACN-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCCCN(C)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C30H33ClF3N5/c1-3-4-5-8-18-39(2)20-27-37-26-19-22(28-24(30(32,33)34)11-9-16-35-28)13-14-23(26)29(38-27)36-17-15-21-10-6-7-12-25(21)31/h6-7,9-14,16,19H,3-5,8,15,17-18,20H2,1-2H3,(H,36,37,38)
InChIKeyVESZWNCEDUUXGG-UHFFFAOYSA-N
MW556.08 g/mol
LogP8.03
Rot. Bonds12

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

N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970444) has the molecular formula C30H33ClF3N5 and a molecular weight of 556.08 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970444
Molecular FormulaC30H33ClF3N5
Molecular Weight556.08 g/mol
Exact Mass555.24
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCCCN(C)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C30H33ClF3N5/c1-3-4-5-8-18-39(2)20-27-37-26-19-22(28-24(30(32,33)34)11-9-16-35-28)13-14-23(26)29(38-27)36-17-15-21-10-6-7-12-25(21)31/h6-7,9-14,16,19H,3-5,8,15,17-18,20H2,1-2H3,(H,36,37,38)
InChIKeyVESZWNCEDUUXGG-UHFFFAOYSA-N
XLogP8.03
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970444) is N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCCCCCN(C)Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is VESZWNCEDUUXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5/c1-3-4-5-8-18-39(2)20-27-37-26-19-22(28-24(30(32,33)34)11-9-16-35-28)13-14-23(26)29(38-27)36-17-15-21-10-6-7-12-25(21)31/h6-7,9-14,16,19H,3-5,8,15,17-18,20H2,1-2H3,(H,36,37,38).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 556.08 g/mol, XLogP of 8.03, 12 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-[[hexyl(methyl)amino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).