4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C25H23F3N8O5S — CID 175762279

IUPAC4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)c1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2cnn(Cc3cccnc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N8O3S.C2HF3O2/c1-30(2)35(33,34)17-7-5-15(6-8-17)20-18(19-21(27-20)28-23(24)29-22(19)32)16-11-26-31(13-16)12-14-4-3-9-25-10-14;3-2(4,5)1(6)7/h3-11,13H,12H2,1-2H3,(H4,24,27,28,29,32);(H,6,7)
InChIKeySHKJEGBRGDZKNR-UHFFFAOYSA-N
MW604.57 g/mol
LogP2.69
Rot. Bonds6

About 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175762279) has the molecular formula C25H23F3N8O5S and a molecular weight of 604.57 g/mol. Its IUPAC name is 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID175762279
Molecular FormulaC25H23F3N8O5S
Molecular Weight604.57 g/mol
Exact Mass604.15
IUPAC Name4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)c1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2cnn(Cc3cccnc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N8O3S.C2HF3O2/c1-30(2)35(33,34)17-7-5-15(6-8-17)20-18(19-21(27-20)28-23(24)29-22(19)32)16-11-26-31(13-16)12-14-4-3-9-25-10-14;3-2(4,5)1(6)7/h3-11,13H,12H2,1-2H3,(H4,24,27,28,29,32);(H,6,7)
InChIKeySHKJEGBRGDZKNR-UHFFFAOYSA-N
XLogP2.69
TPSA192.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.57
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 175762279) is 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)c1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2cnn(Cc3cccnc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SHKJEGBRGDZKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3S.C2HF3O2/c1-30(2)35(33,34)17-7-5-15(6-8-17)20-18(19-21(27-20)28-23(24)29-22(19)32)16-11-26-31(13-16)12-14-4-3-9-25-10-14;3-2(4,5)1(6)7/h3-11,13H,12H2,1-2H3,(H4,24,27,28,29,32);(H,6,7).
What are the key properties of 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 604.57 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175762279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).