2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine

C34H32F3N5O — CID 69448693

IUPAC2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine
SMILESCN1Cc2cc(Nc3nc(COCc4ccccc4)nc4cc(-c5ncccc5C(F)(F)F)ccc34)ccc2C(C)(C)C1
InChIInChI=1S/C34H32F3N5O/c1-33(2)21-42(3)18-24-16-25(12-14-27(24)33)39-32-26-13-11-23(31-28(34(35,36)37)10-7-15-38-31)17-29(26)40-30(41-32)20-43-19-22-8-5-4-6-9-22/h4-17H,18-21H2,1-3H3,(H,39,40,41)
InChIKeyFEWLQPOQAJRPHJ-UHFFFAOYSA-N
MW583.66 g/mol
LogP7.89
Rot. Bonds7

About 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine

2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine (PubChem CID 69448693) has the molecular formula C34H32F3N5O and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine
PubChem CID69448693
Molecular FormulaC34H32F3N5O
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC Name2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine
SMILESCN1Cc2cc(Nc3nc(COCc4ccccc4)nc4cc(-c5ncccc5C(F)(F)F)ccc34)ccc2C(C)(C)C1
InChIInChI=1S/C34H32F3N5O/c1-33(2)21-42(3)18-24-16-25(12-14-27(24)33)39-32-26-13-11-23(31-28(34(35,36)37)10-7-15-38-31)17-29(26)40-30(41-32)20-43-19-22-8-5-4-6-9-22/h4-17H,18-21H2,1-3H3,(H,39,40,41)
InChIKeyFEWLQPOQAJRPHJ-UHFFFAOYSA-N
XLogP7.89
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine?
The IUPAC name of 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine (CID 69448693) is 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine.
What is the SMILES notation for 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine?
The canonical SMILES for 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine is CN1Cc2cc(Nc3nc(COCc4ccccc4)nc4cc(-c5ncccc5C(F)(F)F)ccc34)ccc2C(C)(C)C1.
What is the InChIKey of 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine?
The InChIKey is FEWLQPOQAJRPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O/c1-33(2)21-42(3)18-24-16-25(12-14-27(24)33)39-32-26-13-11-23(31-28(34(35,36)37)10-7-15-38-31)17-29(26)40-30(41-32)20-43-19-22-8-5-4-6-9-22/h4-17H,18-21H2,1-3H3,(H,39,40,41).
What are the key properties of 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine?
2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine has a molecular weight of 583.66 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)quinazolin-4-amine is sourced from PubChem (CID 69448693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).