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

C32H33ClF3N5 — CID 58970438

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3Cl)nc(CN3CCCC4CCCCC43)nc2c1
InChIInChI=1S/C32H33ClF3N5/c33-26-11-3-1-7-21(26)15-17-38-31-24-14-13-23(30-25(32(34,35)36)10-5-16-37-30)19-27(24)39-29(40-31)20-41-18-6-9-22-8-2-4-12-28(22)41/h1,3,5,7,10-11,13-14,16,19,22,28H,2,4,6,8-9,12,15,17-18,20H2,(H,38,39,40)
InChIKeyDRKDGOZAWUVKEK-UHFFFAOYSA-N
MW580.10 g/mol
LogP8.17
Rot. Bonds7

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-chlorophenyl)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-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970438) has the molecular formula C32H33ClF3N5 and a molecular weight of 580.10 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-chlorophenyl)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-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970438
Molecular FormulaC32H33ClF3N5
Molecular Weight580.10 g/mol
Exact Mass579.24
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3Cl)nc(CN3CCCC4CCCCC43)nc2c1
InChIInChI=1S/C32H33ClF3N5/c33-26-11-3-1-7-21(26)15-17-38-31-24-14-13-23(30-25(32(34,35)36)10-5-16-37-30)19-27(24)39-29(40-31)20-41-18-6-9-22-8-2-4-12-28(22)41/h1,3,5,7,10-11,13-14,16,19,22,28H,2,4,6,8-9,12,15,17-18,20H2,(H,38,39,40)
InChIKeyDRKDGOZAWUVKEK-UHFFFAOYSA-N
XLogP8.17
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 58.17
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-chlorophenyl)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-chlorophenyl)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-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970438) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1cccnc1-c1ccc2c(NCCc3ccccc3Cl)nc(CN3CCCC4CCCCC43)nc2c1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is DRKDGOZAWUVKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5/c33-26-11-3-1-7-21(26)15-17-38-31-24-14-13-23(30-25(32(34,35)36)10-5-16-37-30)19-27(24)39-29(40-31)20-41-18-6-9-22-8-2-4-12-28(22)41/h1,3,5,7,10-11,13-14,16,19,22,28H,2,4,6,8-9,12,15,17-18,20H2,(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-chlorophenyl)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-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 580.10 g/mol, XLogP of 8.17, 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-chlorophenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).