methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate

C28H32N6O5S2 — CID 122635196

IUPACmethyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate
SMILESCCCN(C)c1nc(Sc2ccc(S(=O)(=O)Cc3ccccc3C(=O)OC)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C28H32N6O5S2/c1-6-15-34(3)26-24(38-4)25(29-23-16-18(2)32-33-23)30-28(31-26)40-20-11-13-21(14-12-20)41(36,37)17-19-9-7-8-10-22(19)27(35)39-5/h7-14,16H,6,15,17H2,1-5H3,(H2,29,30,31,32,33)
InChIKeyWHZVFGGGIBDIRC-UHFFFAOYSA-N
MW596.74 g/mol
LogP5.02
Rot. Bonds12

About methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate

methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate (PubChem CID 122635196) has the molecular formula C28H32N6O5S2 and a molecular weight of 596.74 g/mol. Its IUPAC name is methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate
PubChem CID122635196
Molecular FormulaC28H32N6O5S2
Molecular Weight596.74 g/mol
Exact Mass596.19
IUPAC Namemethyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate
SMILESCCCN(C)c1nc(Sc2ccc(S(=O)(=O)Cc3ccccc3C(=O)OC)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C28H32N6O5S2/c1-6-15-34(3)26-24(38-4)25(29-23-16-18(2)32-33-23)30-28(31-26)40-20-11-13-21(14-12-20)41(36,37)17-19-9-7-8-10-22(19)27(35)39-5/h7-14,16H,6,15,17H2,1-5H3,(H2,29,30,31,32,33)
InChIKeyWHZVFGGGIBDIRC-UHFFFAOYSA-N
XLogP5.02
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate with MolForge

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Related Compounds

2-(4-benzylsulfonylphenyl)sulfanyl-4-N,4-N-diethyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
CID 122635351
2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propyl-4-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]pyrimidine-4,6-diamine
CID 122635371
N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide
CID 122635149
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-2-[4-[(2-methoxy-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363135
methyl 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzoate
CID 10222050
2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363487
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363488
2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine
CID 134363179
N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363388
1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone
CID 122635170
2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363163
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-[4-[(3-fluoro-5-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 134363595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate (CID 122635196) is methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate is CCCN(C)c1nc(Sc2ccc(S(=O)(=O)Cc3ccccc3C(=O)OC)cc2)nc(Nc2cc(C)[nH]n2)c1OC.
What is the InChIKey of methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate?
The InChIKey is WHZVFGGGIBDIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S2/c1-6-15-34(3)26-24(38-4)25(29-23-16-18(2)32-33-23)30-28(31-26)40-20-11-13-21(14-12-20)41(36,37)17-19-9-7-8-10-22(19)27(35)39-5/h7-14,16H,6,15,17H2,1-5H3,(H2,29,30,31,32,33).
What are the key properties of methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate?
methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate has a molecular weight of 596.74 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[5-methoxy-4-[methyl(propyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 122635196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).