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

C24H30F2N6O2S — CID 159219418

IUPAC(7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCOc1ccc(Cn2cc(CCc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)c(F)c1F.S
InChIInChI=1S/C24H28F2N6O2.H2S/c1-13(2)22-24(33)30-21-14(3)28-18(29-23(21)31(22)4)9-6-15-10-27-32(11-15)12-16-7-8-17(34-5)20(26)19(16)25;/h7-8,10-11,13,22H,6,9,12H2,1-5H3,(H,30,33);1H2/t22-;/m0./s1
InChIKeyKRMMBWAPBSDVQD-FTBISJDPSA-N
MW504.61 g/mol
LogP3.63
Rot. Bonds7

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

(7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (PubChem CID 159219418) has the molecular formula C24H30F2N6O2S and a molecular weight of 504.61 g/mol. Its IUPAC name is (7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane.

Molecular Properties

Compound Name(7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
PubChem CID159219418
Molecular FormulaC24H30F2N6O2S
Molecular Weight504.61 g/mol
Exact Mass504.21
IUPAC Name(7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
SMILESCOc1ccc(Cn2cc(CCc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)c(F)c1F.S
InChIInChI=1S/C24H28F2N6O2.H2S/c1-13(2)22-24(33)30-21-14(3)28-18(29-23(21)31(22)4)9-6-15-10-27-32(11-15)12-16-7-8-17(34-5)20(26)19(16)25;/h7-8,10-11,13,22H,6,9,12H2,1-5H3,(H,30,33);1H2/t22-;/m0./s1
InChIKeyKRMMBWAPBSDVQD-FTBISJDPSA-N
XLogP3.63
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-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-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The IUPAC name of (7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane (CID 159219418) is (7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane.
What is the SMILES notation for (7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The canonical SMILES for (7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is COc1ccc(Cn2cc(CCc3nc(C)c4c(n3)N(C)[C@@H](C(C)C)C(=O)N4)cn2)c(F)c1F.S.
What is the InChIKey of (7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
The InChIKey is KRMMBWAPBSDVQD-FTBISJDPSA-N. The full InChI is InChI=1S/C24H28F2N6O2.H2S/c1-13(2)22-24(33)30-21-14(3)28-18(29-23(21)31(22)4)9-6-15-10-27-32(11-15)12-16-7-8-17(34-5)20(26)19(16)25;/h7-8,10-11,13,22H,6,9,12H2,1-5H3,(H,30,33);1H2/t22-;/m0./s1.
What are the key properties of (7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane?
(7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane has a molecular weight of 504.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane is sourced from PubChem (CID 159219418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).