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

C33H37F6N5 — CID 59650763

IUPAC2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCCCN(CCCCC)Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C33H37F6N5/c1-3-5-7-9-20-44(19-8-6-4-2)22-29-42-28-21-23(30-27(33(37,38)39)11-10-18-40-30)12-17-26(28)31(43-29)41-25-15-13-24(14-16-25)32(34,35)36/h10-18,21H,3-9,19-20,22H2,1-2H3,(H,41,42,43)
InChIKeyHUQFWWNMSHKHMK-UHFFFAOYSA-N
MW617.68 g/mol
LogP10.05
Rot. Bonds14

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

2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 59650763) has the molecular formula C33H37F6N5 and a molecular weight of 617.68 g/mol. Its IUPAC name is 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID59650763
Molecular FormulaC33H37F6N5
Molecular Weight617.68 g/mol
Exact Mass617.30
IUPAC Name2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCCCCN(CCCCC)Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C33H37F6N5/c1-3-5-7-9-20-44(19-8-6-4-2)22-29-42-28-21-23(30-27(33(37,38)39)11-10-18-40-30)12-17-26(28)31(43-29)41-25-15-13-24(14-16-25)32(34,35)36/h10-18,21H,3-9,19-20,22H2,1-2H3,(H,41,42,43)
InChIKeyHUQFWWNMSHKHMK-UHFFFAOYSA-N
XLogP10.05
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(dipentylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
CID 22030507
2-[[cyclohexyl(methyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 23537077
2-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030363
2-(propan-2-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030052
N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide
CID 22030526
2-methyl-2-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methylamino]propan-1-ol
CID 22030071
3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol
CID 58683674
2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile
CID 10480147
2-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030297
2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030029
N-(4-tert-butylphenyl)-2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 10216740
2-(methoxymethyl)-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 11363965

Frequently Asked Questions

What is the IUPAC name of 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 59650763) is 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCCCCCN(CCCCC)Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is HUQFWWNMSHKHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6N5/c1-3-5-7-9-20-44(19-8-6-4-2)22-29-42-28-21-23(30-27(33(37,38)39)11-10-18-40-30)12-17-26(28)31(43-29)41-25-15-13-24(14-16-25)32(34,35)36/h10-18,21H,3-9,19-20,22H2,1-2H3,(H,41,42,43).
What are the key properties of 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 617.68 g/mol, XLogP of 10.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hexyl(pentyl)amino]methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 59650763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).