7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one

C28H23F3N6O2S — CID 166857094

IUPAC7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILES[H]/N=C(\c1ccc(OC(F)F)c(F)c1)c1c(N)ncnc1N[C@@H](C)c1cc2scc(C)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C28H23F3N6O2S/c1-14-12-40-21-11-18(22(27(38)37(14)21)16-6-4-3-5-7-16)15(2)36-26-23(25(33)34-13-35-26)24(32)17-8-9-20(19(29)10-17)39-28(30)31/h3-13,15,28,32H,1-2H3,(H3,33,34,35,36)/b32-24+/t15-/m0/s1
InChIKeyIVIWHSWDMPBPGM-MDBLNHCVSA-N
MW564.59 g/mol
LogP6.04
Rot. Bonds8

About 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one

7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 166857094) has the molecular formula C28H23F3N6O2S and a molecular weight of 564.59 g/mol. Its IUPAC name is 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID166857094
Molecular FormulaC28H23F3N6O2S
Molecular Weight564.59 g/mol
Exact Mass564.16
IUPAC Name7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILES[H]/N=C(\c1ccc(OC(F)F)c(F)c1)c1c(N)ncnc1N[C@@H](C)c1cc2scc(C)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C28H23F3N6O2S/c1-14-12-40-21-11-18(22(27(38)37(14)21)16-6-4-3-5-7-16)15(2)36-26-23(25(33)34-13-35-26)24(32)17-8-9-20(19(29)10-17)39-28(30)31/h3-13,15,28,32H,1-2H3,(H3,33,34,35,36)/b32-24+/t15-/m0/s1
InChIKeyIVIWHSWDMPBPGM-MDBLNHCVSA-N
XLogP6.04
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine
CID 123591076
2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile
CID 121314395
7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 167431856
N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide
CID 166988487
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one
CID 158675276
2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 130217058
2-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 130217107
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde
CID 121381447
2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 123518477
N-[4-[4-amino-6-[1-(4-oxo-3-pentan-3-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
CID 166785933
2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one
CID 166988334
2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146663041

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 166857094) is 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one is [H]/N=C(\c1ccc(OC(F)F)c(F)c1)c1c(N)ncnc1N[C@@H](C)c1cc2scc(C)n2c(=O)c1-c1ccccc1.
What is the InChIKey of 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is IVIWHSWDMPBPGM-MDBLNHCVSA-N. The full InChI is InChI=1S/C28H23F3N6O2S/c1-14-12-40-21-11-18(22(27(38)37(14)21)16-6-4-3-5-7-16)15(2)36-26-23(25(33)34-13-35-26)24(32)17-8-9-20(19(29)10-17)39-28(30)31/h3-13,15,28,32H,1-2H3,(H3,33,34,35,36)/b32-24+/t15-/m0/s1.
What are the key properties of 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one?
7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 564.59 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 166857094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).