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

C22H28N6O3S — CID 159138296

IUPAC(7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1noc(C)c1COc1ccc(CNc2nc(C)c3c(n2)N(C)[C@@H](C)C(=O)N3)cc1.S
InChIInChI=1S/C22H26N6O3.H2S/c1-12-18(15(4)31-27-12)11-30-17-8-6-16(7-9-17)10-23-22-24-13(2)19-20(26-22)28(5)14(3)21(29)25-19;/h6-9,14H,10-11H2,1-5H3,(H,25,29)(H,23,24,26);1H2/t14-;/m0./s1
InChIKeyKHTVSFJQPWWYMY-UQKRIMTDSA-N
MW456.57 g/mol
LogP3.47
Rot. Bonds6

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

(7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 159138296) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

Compound Name(7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane
PubChem CID159138296
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name(7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1noc(C)c1COc1ccc(CNc2nc(C)c3c(n2)N(C)[C@@H](C)C(=O)N3)cc1.S
InChIInChI=1S/C22H26N6O3.H2S/c1-12-18(15(4)31-27-12)11-30-17-8-6-16(7-9-17)10-23-22-24-13(2)19-20(26-22)28(5)14(3)21(29)25-19;/h6-9,14H,10-11H2,1-5H3,(H,25,29)(H,23,24,26);1H2/t14-;/m0./s1
InChIKeyKHTVSFJQPWWYMY-UQKRIMTDSA-N
XLogP3.47
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202910
(2S)-7-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202888
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 167700422
(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
(7S)-4,8-dimethyl-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 162080668
2-[[6-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 175503681
4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146195261
(7S)-2-[2-[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 158388554
2-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195263
(7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194051

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane?
The IUPAC name of (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) is (7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane.
What is the SMILES notation for (7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane?
The canonical SMILES for (7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane is Cc1noc(C)c1COc1ccc(CNc2nc(C)c3c(n2)N(C)[C@@H](C)C(=O)N3)cc1.S.
What is the InChIKey of (7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is KHTVSFJQPWWYMY-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H26N6O3.H2S/c1-12-18(15(4)31-27-12)11-30-17-8-6-16(7-9-17)10-23-22-24-13(2)19-20(26-22)28(5)14(3)21(29)25-19;/h6-9,14H,10-11H2,1-5H3,(H,25,29)(H,23,24,26);1H2/t14-;/m0./s1.
What are the key properties of (7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane?
(7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 456.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 159138296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).