sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one

C25H32N6O3S — CID 157235919

IUPACsulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2ccc(OCc3ccc(OC(C)C)nc3)cc2)nc2c1NC(=O)[C@H](C)N2C.S
InChIInChI=1S/C25H30N6O3.H2S/c1-15(2)34-21-11-8-19(13-26-21)14-33-20-9-6-18(7-10-20)12-27-25-28-16(3)22-23(30-25)31(5)17(4)24(32)29-22;/h6-11,13,15,17H,12,14H2,1-5H3,(H,29,32)(H,27,28,30);1H2/t17-;/m0./s1
InChIKeyAUQBWDSIGXIZKS-LMOVPXPDSA-N
MW496.64 g/mol
LogP4.05
Rot. Bonds8

About sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one

sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 157235919) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Namesulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID157235919
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Namesulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2ccc(OCc3ccc(OC(C)C)nc3)cc2)nc2c1NC(=O)[C@H](C)N2C.S
InChIInChI=1S/C25H30N6O3.H2S/c1-15(2)34-21-11-8-19(13-26-21)14-33-20-9-6-18(7-10-20)12-27-25-28-16(3)22-23(30-25)31(5)17(4)24(32)29-22;/h6-11,13,15,17H,12,14H2,1-5H3,(H,29,32)(H,27,28,30);1H2/t17-;/m0./s1
InChIKeyAUQBWDSIGXIZKS-LMOVPXPDSA-N
XLogP4.05
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one;sulfane
CID 159649726
(7S)-2-[[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202910
4,8-dimethyl-7-propan-2-yl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
CID 146202521
(7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194899
methane;(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]-5,7-dihydropteridin-6-one
CID 167681613
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 167700422
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
(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-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
CID 146202281
2-[[6-[(4-fluorophenyl)methoxy]-3-pyridinyl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645055

Frequently Asked Questions

What is the IUPAC name of sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one (CID 157235919) is sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCc2ccc(OCc3ccc(OC(C)C)nc3)cc2)nc2c1NC(=O)[C@H](C)N2C.S.
What is the InChIKey of sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is AUQBWDSIGXIZKS-LMOVPXPDSA-N. The full InChI is InChI=1S/C25H30N6O3.H2S/c1-15(2)34-21-11-8-19(13-26-21)14-33-20-9-6-18(7-10-20)12-27-25-28-16(3)22-23(30-25)31(5)17(4)24(32)29-22;/h6-11,13,15,17H,12,14H2,1-5H3,(H,29,32)(H,27,28,30);1H2/t17-;/m0./s1.
What are the key properties of sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one?
sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 496.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;(7S)-4,7,8-trimethyl-2-[[4-[(6-propan-2-yloxy-3-pyridinyl)methoxy]phenyl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 157235919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).