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(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane

C22H29FN8OS — CID 159637439

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nccc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)c1F.S
InChIInChI=1S/C22H27FN8O.H2S/c1-12(2)19-21(32)28-18-14(4)27-22(29-20(18)30(19)5)25-8-15-9-26-31(10-15)11-16-6-7-24-13(3)17(16)23;/h6-7,9-10,12,19H,8,11H2,1-5H3,(H,28,32)(H,25,27,29);1H2/t19-;/m0./s1
InChIKeyMPXPCOPCACPJIS-FYZYNONXSA-N
MW472.59 g/mol
LogP3.01
Rot. Bonds6

About (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane

(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 159637439) has the molecular formula C22H29FN8OS and a molecular weight of 472.59 g/mol. Its IUPAC name is (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

Compound Name(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
PubChem CID159637439
Molecular FormulaC22H29FN8OS
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1nccc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)c1F.S
InChIInChI=1S/C22H27FN8O.H2S/c1-12(2)19-21(32)28-18-14(4)27-22(29-20(18)30(19)5)25-8-15-9-26-31(10-15)11-16-6-7-24-13(3)17(16)23;/h6-7,9-10,12,19H,8,11H2,1-5H3,(H,28,32)(H,25,27,29);1H2/t19-;/m0./s1
InChIKeyMPXPCOPCACPJIS-FYZYNONXSA-N
XLogP3.01
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The IUPAC name of (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (CID 159637439) is (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane.
What is the SMILES notation for (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The canonical SMILES for (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is Cc1nccc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)c1F.S.
What is the InChIKey of (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is MPXPCOPCACPJIS-FYZYNONXSA-N. The full InChI is InChI=1S/C22H27FN8O.H2S/c1-12(2)19-21(32)28-18-14(4)27-22(29-20(18)30(19)5)25-8-15-9-26-31(10-15)11-16-6-7-24-13(3)17(16)23;/h6-7,9-10,12,19H,8,11H2,1-5H3,(H,28,32)(H,25,27,29);1H2/t19-;/m0./s1.
What are the key properties of (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 472.59 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 159637439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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