(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

C24H31N7OS — CID 158374526

IUPAC(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
SMILESCC(C)c1cccc(Cn2cc(CNc3ncc4c(n3)N3CCC[C@H]3C(=O)N4C)cn2)c1.S
InChIInChI=1S/C24H29N7O.H2S/c1-16(2)19-7-4-6-17(10-19)14-30-15-18(12-27-30)11-25-24-26-13-21-22(28-24)31-9-5-8-20(31)23(32)29(21)3;/h4,6-7,10,12-13,15-16,20H,5,8-9,11,14H2,1-3H3,(H,25,26,28);1H2/t20-;/m0./s1
InChIKeyGVAJNPSBLPHVQO-BDQAORGHSA-N
MW465.63 g/mol
LogP3.51
Rot. Bonds6

About (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

(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 (PubChem CID 158374526) has the molecular formula C24H31N7OS and a molecular weight of 465.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158374526
Molecular FormulaC24H31N7OS
Molecular Weight465.63 g/mol
Exact Mass465.23
IUPAC Name(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
SMILESCC(C)c1cccc(Cn2cc(CNc3ncc4c(n3)N3CCC[C@H]3C(=O)N4C)cn2)c1.S
InChIInChI=1S/C24H29N7O.H2S/c1-16(2)19-7-4-6-17(10-19)14-30-15-18(12-27-30)11-25-24-26-13-21-22(28-24)31-9-5-8-20(31)23(32)29(21)3;/h4,6-7,10,12-13,15-16,20H,5,8-9,11,14H2,1-3H3,(H,25,26,28);1H2/t20-;/m0./s1
InChIKeyGVAJNPSBLPHVQO-BDQAORGHSA-N
XLogP3.51
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[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
(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
(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
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
5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194297
(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)-2-chloro-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 91827947
(7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 175601702

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cccc(Cn2cc(CNc3ncc4c(n3)N3CCC[C@H]3C(=O)N4C)cn2)c1.S.
What is the InChIKey of (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?
The InChIKey is GVAJNPSBLPHVQO-BDQAORGHSA-N. The full InChI is InChI=1S/C24H29N7O.H2S/c1-16(2)19-7-4-6-17(10-19)14-30-15-18(12-27-30)11-25-24-26-13-21-22(28-24)31-9-5-8-20(31)23(32)29(21)3;/h4,6-7,10,12-13,15-16,20H,5,8-9,11,14H2,1-3H3,(H,25,26,28);1H2/t20-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 465.63 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158374526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).