8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one

C31H26FN7O — CID 155191435

IUPAC8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one
SMILESCC(C)C(Nc1ncnc2cccc(F)c12)c1cc2cccc(-c3cnc(N)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H26FN7O/c1-18(2)28(38-29-27-23(32)12-7-13-24(27)36-17-37-29)25-14-19-8-6-11-22(20-15-34-31(33)35-16-20)26(19)30(40)39(25)21-9-4-3-5-10-21/h3-18,28H,1-2H3,(H2,33,34,35)(H,36,37,38)
InChIKeyDEZYXBMZRBQDFQ-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.92
Rot. Bonds6

About 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one

8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one (PubChem CID 155191435) has the molecular formula C31H26FN7O and a molecular weight of 531.60 g/mol. Its IUPAC name is 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one
PubChem CID155191435
Molecular FormulaC31H26FN7O
Molecular Weight531.60 g/mol
Exact Mass531.22
IUPAC Name8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one
SMILESCC(C)C(Nc1ncnc2cccc(F)c12)c1cc2cccc(-c3cnc(N)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H26FN7O/c1-18(2)28(38-29-27-23(32)12-7-13-24(27)36-17-37-29)25-14-19-8-6-11-22(20-15-34-31(33)35-16-20)26(19)30(40)39(25)21-9-4-3-5-10-21/h3-18,28H,1-2H3,(H2,33,34,35)(H,36,37,38)
InChIKeyDEZYXBMZRBQDFQ-UHFFFAOYSA-N
XLogP5.92
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

2-[1-[(5-fluoroquinazolin-4-yl)amino]ethyl]-3-phenyl-5-pyrimidin-5-ylquinazolin-4-one
CID 155191467
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 71232843
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
CID 78043105
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one
CID 152976896

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one (CID 155191435) is 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one is CC(C)C(Nc1ncnc2cccc(F)c12)c1cc2cccc(-c3cnc(N)nc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one?
The InChIKey is DEZYXBMZRBQDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O/c1-18(2)28(38-29-27-23(32)12-7-13-24(27)36-17-37-29)25-14-19-8-6-11-22(20-15-34-31(33)35-16-20)26(19)30(40)39(25)21-9-4-3-5-10-21/h3-18,28H,1-2H3,(H2,33,34,35)(H,36,37,38).
What are the key properties of 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one?
8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one has a molecular weight of 531.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 155191435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).