2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one

C28H22F3N7O2 — CID 166988334

IUPAC2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one
SMILES[H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1N[C@H](C)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H22F3N7O2/c1-14(27-37-18-10-6-9-17(29)20(18)28(39)38(27)15-7-4-3-5-8-15)36-26-21(25(33)34-13-35-26)24(32)16-11-12-19(40-2)23(31)22(16)30/h3-14,32H,1-2H3,(H3,33,34,35,36)/b32-24+/t14-/m1/s1
InChIKeyWFERVWQMXXCYNQ-ALPRTGTDSA-N
MW545.53 g/mol
LogP4.77
Rot. Bonds7

About 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one

2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one (PubChem CID 166988334) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one
PubChem CID166988334
Molecular FormulaC28H22F3N7O2
Molecular Weight545.53 g/mol
Exact Mass545.18
IUPAC Name2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one
SMILES[H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1N[C@H](C)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H22F3N7O2/c1-14(27-37-18-10-6-9-17(29)20(18)28(39)38(27)15-7-4-3-5-8-15)36-26-21(25(33)34-13-35-26)24(32)16-11-12-19(40-2)23(31)22(16)30/h3-14,32H,1-2H3,(H3,33,34,35,36)/b32-24+/t14-/m1/s1
InChIKeyWFERVWQMXXCYNQ-ALPRTGTDSA-N
XLogP4.77
TPSA131.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one with MolForge

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Related Compounds

2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one
CID 166988304
2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146663041
2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide
CID 166988189
2-[1-[(5-fluoroquinazolin-4-yl)amino]ethyl]-3-phenyl-5-pyrimidin-5-ylquinazolin-4-one
CID 155191467
2-[[2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(N-methylanilino)propyl]amino]-5-fluorobenzaldehyde
CID 166988374
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 163204324
1-(5-methoxy-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90232864
2-[1-[[6-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232924
5-fluoro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
CID 86272624

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one (CID 166988334) is 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one is [H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1N[C@H](C)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one?
The InChIKey is WFERVWQMXXCYNQ-ALPRTGTDSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c1-14(27-37-18-10-6-9-17(29)20(18)28(39)38(27)15-7-4-3-5-8-15)36-26-21(25(33)34-13-35-26)24(32)16-11-12-19(40-2)23(31)22(16)30/h3-14,32H,1-2H3,(H3,33,34,35,36)/b32-24+/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one?
2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one has a molecular weight of 545.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 166988334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).