sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride

C29H37N6NaO6S2 — CID 173153082

IUPACsodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride
SMILESCCCC(=O)NS(=O)(=O)c1cccc(Nc2ncc(C)c(Nc3ccccc3CNS(=O)(=O)C3CC3C(=O)CCC)n2)c1.[H-].[Na+]
InChIInChI=1S/C29H36N6O6S2.Na.H/c1-4-9-25(36)23-16-26(23)43(40,41)31-18-20-11-6-7-14-24(20)33-28-19(3)17-30-29(34-28)32-21-12-8-13-22(15-21)42(38,39)35-27(37)10-5-2;;/h6-8,11-15,17,23,26,31H,4-5,9-10,16,18H2,1-3H3,(H,35,37)(H2,30,32,33,34);;/q;+1;-1
InChIKeySBOAJVHSHDUHKX-UHFFFAOYSA-N
MW652.78 g/mol
LogP1.17
Rot. Bonds15

About sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride

sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride (PubChem CID 173153082) has the molecular formula C29H37N6NaO6S2 and a molecular weight of 652.78 g/mol. Its IUPAC name is sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride.

Molecular Properties

Compound Namesodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride
PubChem CID173153082
Molecular FormulaC29H37N6NaO6S2
Molecular Weight652.78 g/mol
Exact Mass652.21
IUPAC Namesodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride
SMILESCCCC(=O)NS(=O)(=O)c1cccc(Nc2ncc(C)c(Nc3ccccc3CNS(=O)(=O)C3CC3C(=O)CCC)n2)c1.[H-].[Na+]
InChIInChI=1S/C29H36N6O6S2.Na.H/c1-4-9-25(36)23-16-26(23)43(40,41)31-18-20-11-6-7-14-24(20)33-28-19(3)17-30-29(34-28)32-21-12-8-13-22(15-21)42(38,39)35-27(37)10-5-2;;/h6-8,11-15,17,23,26,31H,4-5,9-10,16,18H2,1-3H3,(H,35,37)(H2,30,32,33,34);;/q;+1;-1
InChIKeySBOAJVHSHDUHKX-UHFFFAOYSA-N
XLogP1.17
TPSA176.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.78
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263124
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
sodium;3-cyclopropylsulfonyl-N-[[4-[[5-fluoro-2-[3-(propanoylsulfamoyl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]propanamide;hydride
CID 173153041
2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
CID 67093520
3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190596
2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
CID 67093827
3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190601
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 142188400
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25062966
2-N-ethyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 66649633

Frequently Asked Questions

What is the IUPAC name of sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride?
The IUPAC name of sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride (CID 173153082) is sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride.
What is the SMILES notation for sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride?
The canonical SMILES for sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride is CCCC(=O)NS(=O)(=O)c1cccc(Nc2ncc(C)c(Nc3ccccc3CNS(=O)(=O)C3CC3C(=O)CCC)n2)c1.[H-].[Na+].
What is the InChIKey of sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride?
The InChIKey is SBOAJVHSHDUHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6S2.Na.H/c1-4-9-25(36)23-16-26(23)43(40,41)31-18-20-11-6-7-14-24(20)33-28-19(3)17-30-29(34-28)32-21-12-8-13-22(15-21)42(38,39)35-27(37)10-5-2;;/h6-8,11-15,17,23,26,31H,4-5,9-10,16,18H2,1-3H3,(H,35,37)(H2,30,32,33,34);;/q;+1;-1.
What are the key properties of sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride?
sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride has a molecular weight of 652.78 g/mol, XLogP of 1.17, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[3-[[4-[2-[[(2-butanoylcyclopropyl)sulfonylamino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]phenyl]sulfonylbutanamide;hydride is sourced from PubChem (CID 173153082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).