4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C25H26FN7O3S — CID 71285782

IUPAC4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CCS(O)(O)CC3)c21
InChIInChI=1S/C25H26FN7O3S/c1-25(2)18-20(30-24(25)34)28-21(29-23(18)32-10-12-37(35,36)13-11-32)19-16-7-5-9-27-22(16)33(31-19)14-15-6-3-4-8-17(15)26/h3-9,35-36H,10-14H2,1-2H3,(H,28,29,30,34)
InChIKeyYNMBOYXUHGCOQK-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.88
Rot. Bonds4

About 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71285782) has the molecular formula C25H26FN7O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID71285782
Molecular FormulaC25H26FN7O3S
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC Name4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CCS(O)(O)CC3)c21
InChIInChI=1S/C25H26FN7O3S/c1-25(2)18-20(30-24(25)34)28-21(29-23(18)32-10-12-37(35,36)13-11-32)19-16-7-5-9-27-22(16)33(31-19)14-15-6-3-4-8-17(15)26/h3-9,35-36H,10-14H2,1-2H3,(H,28,29,30,34)
InChIKeyYNMBOYXUHGCOQK-UHFFFAOYSA-N
XLogP3.88
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71285782) is 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CCS(O)(O)CC3)c21.
What is the InChIKey of 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YNMBOYXUHGCOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-25(2)18-20(30-24(25)34)28-21(29-23(18)32-10-12-37(35,36)13-11-32)19-16-7-5-9-27-22(16)33(31-19)14-15-6-3-4-8-17(15)26/h3-9,35-36H,10-14H2,1-2H3,(H,28,29,30,34).
What are the key properties of 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 523.59 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71285782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).