2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one

C29H28FN7O3S — CID 90277251

IUPAC2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESCCCS(=O)(=O)c1cncc(-c2cnc(N)nc2NC(CC)c2nc3cccc(F)c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C29H28FN7O3S/c1-3-13-41(39,40)20-14-18(15-32-16-20)21-17-33-29(31)36-26(21)34-23(4-2)27-35-24-12-8-11-22(30)25(24)28(38)37(27)19-9-6-5-7-10-19/h5-12,14-17,23H,3-4,13H2,1-2H3,(H3,31,33,34,36)
InChIKeyFTUMHLRRLXBWHI-UHFFFAOYSA-N
MW573.65 g/mol
LogP4.71
Rot. Bonds9

About 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one

2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one (PubChem CID 90277251) has the molecular formula C29H28FN7O3S and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
PubChem CID90277251
Molecular FormulaC29H28FN7O3S
Molecular Weight573.65 g/mol
Exact Mass573.20
IUPAC Name2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESCCCS(=O)(=O)c1cncc(-c2cnc(N)nc2NC(CC)c2nc3cccc(F)c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C29H28FN7O3S/c1-3-13-41(39,40)20-14-18(15-32-16-20)21-17-33-29(31)36-26(21)34-23(4-2)27-35-24-12-8-11-22(30)25(24)28(38)37(27)19-9-6-5-7-10-19/h5-12,14-17,23H,3-4,13H2,1-2H3,(H3,31,33,34,36)
InChIKeyFTUMHLRRLXBWHI-UHFFFAOYSA-N
XLogP4.71
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[2-amino-5-(5-amino-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 123368460
5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide
CID 76901005
N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide
CID 76901008
2-[(1R)-1-[[2-amino-5-(5-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118494098
5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460
3-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 118493858
5-[2-amino-4-[1-(5-fluoro-3-phenyl-4H-quinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2,3-difluorophenyl)pyridine-3-sulfonamide
CID 123940815
5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
CID 90277242
N-[4-[2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118494096
2-[1-[[2-amino-5-(3-cyclopropylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 118493737
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one (CID 90277251) is 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one is CCCS(=O)(=O)c1cncc(-c2cnc(N)nc2NC(CC)c2nc3cccc(F)c3c(=O)n2-c2ccccc2)c1.
What is the InChIKey of 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one?
The InChIKey is FTUMHLRRLXBWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3S/c1-3-13-41(39,40)20-14-18(15-32-16-20)21-17-33-29(31)36-26(21)34-23(4-2)27-35-24-12-8-11-22(30)25(24)28(38)37(27)19-9-6-5-7-10-19/h5-12,14-17,23H,3-4,13H2,1-2H3,(H3,31,33,34,36).
What are the key properties of 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one?
2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one has a molecular weight of 573.65 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-amino-5-(5-propylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]propyl]-5-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90277251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).