(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane

C22H29N7O2S — CID 159649726

IUPAC(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nn(C)cc1COc1ccc(CNc2nc(C)c3c(n2)N(C)[C@@H](C)C(=O)N3)cc1.S
InChIInChI=1S/C22H27N7O2.H2S/c1-13-17(11-28(4)27-13)12-31-18-8-6-16(7-9-18)10-23-22-24-14(2)19-20(26-22)29(5)15(3)21(30)25-19;/h6-9,11,15H,10,12H2,1-5H3,(H,25,30)(H,23,24,26);1H2/t15-;/m0./s1
InChIKeyMRKCSHPOVVMDPD-RSAXXLAASA-N
MW455.59 g/mol
LogP2.91
Rot. Bonds6

About (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane

(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 159649726) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

Compound Name(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane
PubChem CID159649726
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Name(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nn(C)cc1COc1ccc(CNc2nc(C)c3c(n2)N(C)[C@@H](C)C(=O)N3)cc1.S
InChIInChI=1S/C22H27N7O2.H2S/c1-13-17(11-28(4)27-13)12-31-18-8-6-16(7-9-18)10-23-22-24-14(2)19-20(26-22)29(5)15(3)21(30)25-19;/h6-9,11,15H,10,12H2,1-5H3,(H,25,30)(H,23,24,26);1H2/t15-;/m0./s1
InChIKeyMRKCSHPOVVMDPD-RSAXXLAASA-N
XLogP2.91
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202910
(7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane
CID 159138296
sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one
CID 157235919
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
(2S)-7-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202888
4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
CID 146202281
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
(7S)-4,7,8-trimethyl-2-[[6-[[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]amino]-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
CID 175601725
4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146195261
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 167700422
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane?
The IUPAC name of (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane (CID 159649726) is (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane.
What is the SMILES notation for (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane?
The canonical SMILES for (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane is Cc1nn(C)cc1COc1ccc(CNc2nc(C)c3c(n2)N(C)[C@@H](C)C(=O)N3)cc1.S.
What is the InChIKey of (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is MRKCSHPOVVMDPD-RSAXXLAASA-N. The full InChI is InChI=1S/C22H27N7O2.H2S/c1-13-17(11-28(4)27-13)12-31-18-8-6-16(7-9-18)10-23-22-24-14(2)19-20(26-22)29(5)15(3)21(30)25-19;/h6-9,11,15H,10,12H2,1-5H3,(H,25,30)(H,23,24,26);1H2/t15-;/m0./s1.
What are the key properties of (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane?
(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 455.59 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 159649726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).