methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C19H33N7OS — CID 167700422

IUPACmethane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESC.CC[C@H](C)Cn1cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C)C(=O)N3)cn1.S
InChIInChI=1S/C18H27N7O.CH4.H2S/c1-6-11(2)9-25-10-14(8-20-25)7-19-18-21-12(3)15-16(23-18)24(5)13(4)17(26)22-15;;/h8,10-11,13H,6-7,9H2,1-5H3,(H,22,26)(H,19,21,23);1H4;1H2/t11-,13-;;/m0../s1
InChIKeyYHIUWBFAQMDETR-JBUFHSOLSA-N
MW407.59 g/mol
LogP3.17
Rot. Bonds6

About methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 167700422) has the molecular formula C19H33N7OS and a molecular weight of 407.59 g/mol. Its IUPAC name is methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Namemethane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID167700422
Molecular FormulaC19H33N7OS
Molecular Weight407.59 g/mol
Exact Mass407.25
IUPAC Namemethane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESC.CC[C@H](C)Cn1cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C)C(=O)N3)cn1.S
InChIInChI=1S/C18H27N7O.CH4.H2S/c1-6-11(2)9-25-10-14(8-20-25)7-19-18-21-12(3)15-16(23-18)24(5)13(4)17(26)22-15;;/h8,10-11,13H,6-7,9H2,1-5H3,(H,22,26)(H,19,21,23);1H4;1H2/t11-,13-;;/m0../s1
InChIKeyYHIUWBFAQMDETR-JBUFHSOLSA-N
XLogP3.17
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 167700422) is methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is C.CC[C@H](C)Cn1cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C)C(=O)N3)cn1.S.
What is the InChIKey of methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is YHIUWBFAQMDETR-JBUFHSOLSA-N. The full InChI is InChI=1S/C18H27N7O.CH4.H2S/c1-6-11(2)9-25-10-14(8-20-25)7-19-18-21-12(3)15-16(23-18)24(5)13(4)17(26)22-15;;/h8,10-11,13H,6-7,9H2,1-5H3,(H,22,26)(H,19,21,23);1H4;1H2/t11-,13-;;/m0../s1.
What are the key properties of methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 407.59 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 167700422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).