2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C33H36F3N5 — CID 58970481

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCc1ccccc1CCNc1nc(CN2CCCC3CCCCC32)nc2cc(-c3ncccc3C(F)(F)F)ccc12
InChIInChI=1S/C33H36F3N5/c1-22-8-2-3-9-23(22)16-18-38-32-26-15-14-25(31-27(33(34,35)36)12-6-17-37-31)20-28(26)39-30(40-32)21-41-19-7-11-24-10-4-5-13-29(24)41/h2-3,6,8-9,12,14-15,17,20,24,29H,4-5,7,10-11,13,16,18-19,21H2,1H3,(H,38,39,40)
InChIKeyZXKAMROFJIBYQW-UHFFFAOYSA-N
MW559.68 g/mol
LogP7.83
Rot. Bonds7

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970481) has the molecular formula C33H36F3N5 and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970481
Molecular FormulaC33H36F3N5
Molecular Weight559.68 g/mol
Exact Mass559.29
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCc1ccccc1CCNc1nc(CN2CCCC3CCCCC32)nc2cc(-c3ncccc3C(F)(F)F)ccc12
InChIInChI=1S/C33H36F3N5/c1-22-8-2-3-9-23(22)16-18-38-32-26-15-14-25(31-27(33(34,35)36)12-6-17-37-31)20-28(26)39-30(40-32)21-41-19-7-11-24-10-4-5-13-29(24)41/h2-3,6,8-9,12,14-15,17,20,24,29H,4-5,7,10-11,13,16,18-19,21H2,1H3,(H,38,39,40)
InChIKeyZXKAMROFJIBYQW-UHFFFAOYSA-N
XLogP7.83
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970481) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is Cc1ccccc1CCNc1nc(CN2CCCC3CCCCC32)nc2cc(-c3ncccc3C(F)(F)F)ccc12.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is ZXKAMROFJIBYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5/c1-22-8-2-3-9-23(22)16-18-38-32-26-15-14-25(31-27(33(34,35)36)12-6-17-37-31)20-28(26)39-30(40-32)21-41-19-7-11-24-10-4-5-13-29(24)41/h2-3,6,8-9,12,14-15,17,20,24,29H,4-5,7,10-11,13,16,18-19,21H2,1H3,(H,38,39,40).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 559.68 g/mol, XLogP of 7.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).