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

C21H28FN7O3S2 — CID 160551061

IUPAC(7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1cc(F)ccc1Cn1cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C(O)O)C(=O)N3)cn1.S.S
InChIInChI=1S/C21H24FN7O3.2H2S/c1-11-6-15(22)5-4-14(11)10-29-9-13(8-24-29)7-23-21-25-12(2)16-18(27-21)28(3)17(20(31)32)19(30)26-16;;/h4-6,8-9,17,20,31-32H,7,10H2,1-3H3,(H,26,30)(H,23,25,27);2*1H2/t17-;;/m1../s1
InChIKeyQYBQTXQCZAOWGT-ZEECNFPPSA-N
MW509.63 g/mol
LogP1.38
Rot. Bonds6

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

(7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 160551061) has the molecular formula C21H28FN7O3S2 and a molecular weight of 509.63 g/mol. Its IUPAC name is (7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

Compound Name(7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
PubChem CID160551061
Molecular FormulaC21H28FN7O3S2
Molecular Weight509.63 g/mol
Exact Mass509.17
IUPAC Name(7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
SMILESCc1cc(F)ccc1Cn1cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C(O)O)C(=O)N3)cn1.S.S
InChIInChI=1S/C21H24FN7O3.2H2S/c1-11-6-15(22)5-4-14(11)10-29-9-13(8-24-29)7-23-21-25-12(2)16-18(27-21)28(3)17(20(31)32)19(30)26-16;;/h4-6,8-9,17,20,31-32H,7,10H2,1-3H3,(H,26,30)(H,23,25,27);2*1H2/t17-;;/m1../s1
InChIKeyQYBQTXQCZAOWGT-ZEECNFPPSA-N
XLogP1.38
TPSA128.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane?
The IUPAC name of (7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane (CID 160551061) is (7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane.
What is the SMILES notation for (7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane?
The canonical SMILES for (7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane is Cc1cc(F)ccc1Cn1cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C(O)O)C(=O)N3)cn1.S.S.
What is the InChIKey of (7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is QYBQTXQCZAOWGT-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H24FN7O3.2H2S/c1-11-6-15(22)5-4-14(11)10-29-9-13(8-24-29)7-23-21-25-12(2)16-18(27-21)28(3)17(20(31)32)19(30)26-16;;/h4-6,8-9,17,20,31-32H,7,10H2,1-3H3,(H,26,30)(H,23,25,27);2*1H2/t17-;;/m1../s1.
What are the key properties of (7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane?
(7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 509.63 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 160551061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).