2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C33H27F6N5 — CID 22030438

IUPAC2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC1c2ccccc2CCN1CCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C33H27F6N5/c1-20-25-6-3-2-5-21(25)14-17-44(20)18-15-29-42-28-19-22(30-27(33(37,38)39)7-4-16-40-30)8-13-26(28)31(43-29)41-24-11-9-23(10-12-24)32(34,35)36/h2-13,16,19-20H,14-15,17-18H2,1H3,(H,41,42,43)
InChIKeyTWRATBBFZSQEBH-UHFFFAOYSA-N
MW607.60 g/mol
LogP8.63
Rot. Bonds6

About 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030438) has the molecular formula C33H27F6N5 and a molecular weight of 607.60 g/mol. Its IUPAC name is 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030438
Molecular FormulaC33H27F6N5
Molecular Weight607.60 g/mol
Exact Mass607.22
IUPAC Name2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCC1c2ccccc2CCN1CCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C33H27F6N5/c1-20-25-6-3-2-5-21(25)14-17-44(20)18-15-29-42-28-19-22(30-27(33(37,38)39)7-4-16-40-30)8-13-26(28)31(43-29)41-24-11-9-23(10-12-24)32(34,35)36/h2-13,16,19-20H,14-15,17-18H2,1H3,(H,41,42,43)
InChIKeyTWRATBBFZSQEBH-UHFFFAOYSA-N
XLogP8.63
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030438) is 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC1c2ccccc2CCN1CCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is TWRATBBFZSQEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F6N5/c1-20-25-6-3-2-5-21(25)14-17-44(20)18-15-29-42-28-19-22(30-27(33(37,38)39)7-4-16-40-30)8-13-26(28)31(43-29)41-24-11-9-23(10-12-24)32(34,35)36/h2-13,16,19-20H,14-15,17-18H2,1H3,(H,41,42,43).
What are the key properties of 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 607.60 g/mol, XLogP of 8.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).