(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

C23H28FN7O2S — CID 158052174

IUPAC(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
SMILESCOc1cc(Cn2cc(CNc3nc(C)c4c(n3)N3CCC[C@H]3C(=O)N4C)cn2)ccc1F.S
InChIInChI=1S/C23H26FN7O2.H2S/c1-14-20-21(31-8-4-5-18(31)22(32)29(20)2)28-23(27-14)25-10-16-11-26-30(13-16)12-15-6-7-17(24)19(9-15)33-3;/h6-7,9,11,13,18H,4-5,8,10,12H2,1-3H3,(H,25,27,28);1H2/t18-;/m0./s1
InChIKeyFJPOXGPXRSVBAG-FERBBOLQSA-N
MW485.59 g/mol
LogP2.85
Rot. Bonds6

About (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

(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 (PubChem CID 158052174) has the molecular formula C23H28FN7O2S and a molecular weight of 485.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158052174
Molecular FormulaC23H28FN7O2S
Molecular Weight485.59 g/mol
Exact Mass485.20
IUPAC Name(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
SMILESCOc1cc(Cn2cc(CNc3nc(C)c4c(n3)N3CCC[C@H]3C(=O)N4C)cn2)ccc1F.S
InChIInChI=1S/C23H26FN7O2.H2S/c1-14-20-21(31-8-4-5-18(31)22(32)29(20)2)28-23(27-14)25-10-16-11-26-30(13-16)12-15-6-7-17(24)19(9-15)33-3;/h6-7,9,11,13,18H,4-5,8,10,12H2,1-3H3,(H,25,27,28);1H2/t18-;/m0./s1
InChIKeyFJPOXGPXRSVBAG-FERBBOLQSA-N
XLogP2.85
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(6aR)-4-methyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-h]pteridin-6-one
CID 166645180
(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
(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
4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide
CID 146203424
(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
(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one
CID 146194573
2-[[1-[(5-methoxy-6-propan-2-yloxy-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203169
(7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
CID 162219458
(3S)-7-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167052915
7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146193931
2-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 153355641
(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203606

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(Cn2cc(CNc3nc(C)c4c(n3)N3CCC[C@H]3C(=O)N4C)cn2)ccc1F.S.
What is the InChIKey of (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?
The InChIKey is FJPOXGPXRSVBAG-FERBBOLQSA-N. The full InChI is InChI=1S/C23H26FN7O2.H2S/c1-14-20-21(31-8-4-5-18(31)22(32)29(20)2)28-23(27-14)25-10-16-11-26-30(13-16)12-15-6-7-17(24)19(9-15)33-3;/h6-7,9,11,13,18H,4-5,8,10,12H2,1-3H3,(H,25,27,28);1H2/t18-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 485.59 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158052174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).