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

C23H29F3N8O2S — CID 167646145

IUPAC(7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCOc1cc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)cnc1C(F)(F)F.S
InChIInChI=1S/C23H27F3N8O2.H2S/c1-12(2)18-21(35)31-17-13(3)30-22(32-20(17)33(18)4)28-8-15-9-29-34(11-15)10-14-6-16(36-5)19(27-7-14)23(24,25)26;/h6-7,9,11-12,18H,8,10H2,1-5H3,(H,31,35)(H,28,30,32);1H2/t18-;/m0./s1
InChIKeyPXAMHYALJUQPOX-FERBBOLQSA-N
MW538.60 g/mol
LogP3.59
Rot. Bonds7

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

(7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 167646145) has the molecular formula C23H29F3N8O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is (7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-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-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
PubChem CID167646145
Molecular FormulaC23H29F3N8O2S
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Name(7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCOc1cc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)cnc1C(F)(F)F.S
InChIInChI=1S/C23H27F3N8O2.H2S/c1-12(2)18-21(35)31-17-13(3)30-22(32-20(17)33(18)4)28-8-15-9-29-34(11-15)10-14-6-16(36-5)19(27-7-14)23(24,25)26;/h6-7,9,11-12,18H,8,10H2,1-5H3,(H,31,35)(H,28,30,32);1H2/t18-;/m0./s1
InChIKeyPXAMHYALJUQPOX-FERBBOLQSA-N
XLogP3.59
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-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-[[5-methoxy-6-(trifluoromethyl)-3-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-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (CID 167646145) is (7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-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-[[5-methoxy-6-(trifluoromethyl)-3-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-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is COc1cc(Cn2cc(CNc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)cnc1C(F)(F)F.S.
What is the InChIKey of (7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is PXAMHYALJUQPOX-FERBBOLQSA-N. The full InChI is InChI=1S/C23H27F3N8O2.H2S/c1-12(2)18-21(35)31-17-13(3)30-22(32-20(17)33(18)4)28-8-15-9-29-34(11-15)10-14-6-16(36-5)19(27-7-14)23(24,25)26;/h6-7,9,11-12,18H,8,10H2,1-5H3,(H,31,35)(H,28,30,32);1H2/t18-;/m0./s1.
What are the key properties of (7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
(7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 538.60 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 167646145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).