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

C31H23F6N5 — CID 10129067

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCc4ccccc4C3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C31H23F6N5/c32-30(33,34)22-8-10-23(11-9-22)39-29-24-12-7-20(28-25(31(35,36)37)6-3-14-38-28)16-26(24)40-27(41-29)18-42-15-13-19-4-1-2-5-21(19)17-42/h1-12,14,16H,13,15,17-18H2,(H,39,40,41)
InChIKeyKZUZQAFPHHDUFK-UHFFFAOYSA-N
MW579.55 g/mol
LogP8.03
Rot. Bonds5

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

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 10129067) has the molecular formula C31H23F6N5 and a molecular weight of 579.55 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID10129067
Molecular FormulaC31H23F6N5
Molecular Weight579.55 g/mol
Exact Mass579.19
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CN3CCc4ccccc4C3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C31H23F6N5/c32-30(33,34)22-8-10-23(11-9-22)39-29-24-12-7-20(28-25(31(35,36)37)6-3-14-38-28)16-26(24)40-27(41-29)18-42-15-13-19-4-1-2-5-21(19)17-42/h1-12,14,16H,13,15,17-18H2,(H,39,40,41)
InChIKeyKZUZQAFPHHDUFK-UHFFFAOYSA-N
XLogP8.03
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 10129067) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(CN3CCc4ccccc4C3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is KZUZQAFPHHDUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F6N5/c32-30(33,34)22-8-10-23(11-9-22)39-29-24-12-7-20(28-25(31(35,36)37)6-3-14-38-28)16-26(24)40-27(41-29)18-42-15-13-19-4-1-2-5-21(19)17-42/h1-12,14,16H,13,15,17-18H2,(H,39,40,41).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 579.55 g/mol, XLogP of 8.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10129067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).