6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane

C24H26FN9O2S — CID 162036010

IUPAC6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane
SMILESC[C@H](Nc1c(-c2nc3c(F)cc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1.S
InChIInChI=1S/C24H24FN9O2.H2S/c1-13(22-26-4-3-5-27-22)28-21-18(24(35)30-17-12-33(2)32-20(17)21)23-29-16-11-14(10-15(25)19(16)31-23)34-6-8-36-9-7-34;/h3-5,10-13,28H,6-9H2,1-2H3,(H,29,31)(H,30,35);1H2/t13-;/m0./s1
InChIKeyYWQPBRZEWZGEFX-ZOWNYOTGSA-N
MW523.60 g/mol
LogP2.86
Rot. Bonds5

About 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane

6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane (PubChem CID 162036010) has the molecular formula C24H26FN9O2S and a molecular weight of 523.60 g/mol. Its IUPAC name is 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane.

Molecular Properties

Compound Name6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane
PubChem CID162036010
Molecular FormulaC24H26FN9O2S
Molecular Weight523.60 g/mol
Exact Mass523.19
IUPAC Name6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane
SMILESC[C@H](Nc1c(-c2nc3c(F)cc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1.S
InChIInChI=1S/C24H24FN9O2.H2S/c1-13(22-26-4-3-5-27-22)28-21-18(24(35)30-17-12-33(2)32-20(17)21)23-29-16-11-14(10-15(25)19(16)31-23)34-6-8-36-9-7-34;/h3-5,10-13,28H,6-9H2,1-2H3,(H,29,31)(H,30,35);1H2/t13-;/m0./s1
InChIKeyYWQPBRZEWZGEFX-ZOWNYOTGSA-N
XLogP2.86
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane?
The IUPAC name of 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane (CID 162036010) is 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane.
What is the SMILES notation for 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane?
The canonical SMILES for 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane is C[C@H](Nc1c(-c2nc3c(F)cc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1.S.
What is the InChIKey of 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane?
The InChIKey is YWQPBRZEWZGEFX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C24H24FN9O2.H2S/c1-13(22-26-4-3-5-27-22)28-21-18(24(35)30-17-12-33(2)32-20(17)21)23-29-16-11-14(10-15(25)19(16)31-23)34-6-8-36-9-7-34;/h3-5,10-13,28H,6-9H2,1-2H3,(H,29,31)(H,30,35);1H2/t13-;/m0./s1.
What are the key properties of 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane?
6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane has a molecular weight of 523.60 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane is sourced from PubChem (CID 162036010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).