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

C21H24N8O3S — CID 159740596

IUPAC(6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane
SMILESCN1C(=O)[C@@H]2CCCN2c2nc(NCc3cnn(Cc4cccc([N+](=O)[O-])c4)c3)ncc21.S
InChIInChI=1S/C21H22N8O3.H2S/c1-26-18-11-23-21(25-19(18)28-7-3-6-17(28)20(26)30)22-9-15-10-24-27(13-15)12-14-4-2-5-16(8-14)29(31)32;/h2,4-5,8,10-11,13,17H,3,6-7,9,12H2,1H3,(H,22,23,25);1H2/t17-;/m0./s1
InChIKeyNCKGOLJUSJSDMV-LMOVPXPDSA-N
MW468.54 g/mol
LogP2.30
Rot. Bonds6

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

(6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane (PubChem CID 159740596) has the molecular formula C21H24N8O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is (6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane.

Molecular Properties

Compound Name(6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane
PubChem CID159740596
Molecular FormulaC21H24N8O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Name(6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane
SMILESCN1C(=O)[C@@H]2CCCN2c2nc(NCc3cnn(Cc4cccc([N+](=O)[O-])c4)c3)ncc21.S
InChIInChI=1S/C21H22N8O3.H2S/c1-26-18-11-23-21(25-19(18)28-7-3-6-17(28)20(26)30)22-9-15-10-24-27(13-15)12-14-4-2-5-16(8-14)29(31)32;/h2,4-5,8,10-11,13,17H,3,6-7,9,12H2,1H3,(H,22,23,25);1H2/t17-;/m0./s1
InChIKeyNCKGOLJUSJSDMV-LMOVPXPDSA-N
XLogP2.30
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 159443292
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
(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)-2-[[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,5-dimethyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane
CID 158052174
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
CID 146194259
(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
CID 167053003
(6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one
CID 167339569
(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 29157917
5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194297
(7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194005
(6aS)-2-chloro-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 91827947

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane?
The IUPAC name of (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) is (6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane.
What is the SMILES notation for (6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane?
The canonical SMILES for (6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane is CN1C(=O)[C@@H]2CCCN2c2nc(NCc3cnn(Cc4cccc([N+](=O)[O-])c4)c3)ncc21.S.
What is the InChIKey of (6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane?
The InChIKey is NCKGOLJUSJSDMV-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H22N8O3.H2S/c1-26-18-11-23-21(25-19(18)28-7-3-6-17(28)20(26)30)22-9-15-10-24-27(13-15)12-14-4-2-5-16(8-14)29(31)32;/h2,4-5,8,10-11,13,17H,3,6-7,9,12H2,1H3,(H,22,23,25);1H2/t17-;/m0./s1.
What are the key properties of (6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane?
(6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane has a molecular weight of 468.54 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-methyl-2-[[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane is sourced from PubChem (CID 159740596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).