3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane

C23H25N7OS — CID 158475865

IUPAC3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane
SMILESCN1C(=O)[C@@H]2CCCN2c2nc(CCc3cnn(Cc4cccc(C#N)c4)c3)ncc21.S
InChIInChI=1S/C23H23N7O.H2S/c1-28-20-13-25-21(27-22(20)30-9-3-6-19(30)23(28)31)8-7-18-12-26-29(15-18)14-17-5-2-4-16(10-17)11-24;/h2,4-5,10,12-13,15,19H,3,6-9,14H2,1H3;1H2/t19-;/m0./s1
InChIKeyHGXPSUKDKPQSJO-FYZYNONXSA-N
MW447.57 g/mol
LogP2.44
Rot. Bonds5

About 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane

3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane (PubChem CID 158475865) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane.

Molecular Properties

Compound Name3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane
PubChem CID158475865
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane
SMILESCN1C(=O)[C@@H]2CCCN2c2nc(CCc3cnn(Cc4cccc(C#N)c4)c3)ncc21.S
InChIInChI=1S/C23H23N7O.H2S/c1-28-20-13-25-21(27-22(20)30-9-3-6-19(30)23(28)31)8-7-18-12-26-29(15-18)14-17-5-2-4-16(10-17)11-24;/h2,4-5,10,12-13,15,19H,3,6-9,14H2,1H3;1H2/t19-;/m0./s1
InChIKeyHGXPSUKDKPQSJO-FYZYNONXSA-N
XLogP2.44
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane with MolForge

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Related Compounds

(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
CID 167615061
(6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 159443292
(6aS)-5-methyl-2-[[1-[(3-propan-2-ylphenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane
CID 158374526
(6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane
CID 159740596
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95311248
(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 159294376
(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one
CID 159750369
(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one
CID 161498085
(7S)-7-ethyl-5-methyl-8-(2,2,2-trifluoroethyl)-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 161455181
(6aS)-4-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one;sulfane
CID 158019168
3-[[4-[(3R)-1-(oxan-4-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]methyl]benzonitrile
CID 97344069

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane?
The IUPAC name of 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane (CID 158475865) is 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane.
What is the SMILES notation for 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane?
The canonical SMILES for 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane is CN1C(=O)[C@@H]2CCCN2c2nc(CCc3cnn(Cc4cccc(C#N)c4)c3)ncc21.S.
What is the InChIKey of 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane?
The InChIKey is HGXPSUKDKPQSJO-FYZYNONXSA-N. The full InChI is InChI=1S/C23H23N7O.H2S/c1-28-20-13-25-21(27-22(20)30-9-3-6-19(30)23(28)31)8-7-18-12-26-29(15-18)14-17-5-2-4-16(10-17)11-24;/h2,4-5,10,12-13,15,19H,3,6-9,14H2,1H3;1H2/t19-;/m0./s1.
What are the key properties of 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane?
3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane has a molecular weight of 447.57 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane is sourced from PubChem (CID 158475865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).