3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide

C23H26N6O3S — CID 67093965

IUPAC3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2cccc(C(N)=O)c2)nc1Nc1ccc(CN(C)S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C23H26N6O3S/c1-15-13-25-23(27-19-5-3-4-17(12-19)21(24)30)28-22(15)26-18-8-6-16(7-9-18)14-29(2)33(31,32)20-10-11-20/h3-9,12-13,20H,10-11,14H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyPMTQWHQLAUEVTN-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.30
Rot. Bonds9

About 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide

3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide (PubChem CID 67093965) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
PubChem CID67093965
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2cccc(C(N)=O)c2)nc1Nc1ccc(CN(C)S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C23H26N6O3S/c1-15-13-25-23(27-19-5-3-4-17(12-19)21(24)30)28-22(15)26-18-8-6-16(7-9-18)14-29(2)33(31,32)20-10-11-20/h3-9,12-13,20H,10-11,14H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyPMTQWHQLAUEVTN-UHFFFAOYSA-N
XLogP3.30
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide (CID 67093965) is 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2cccc(C(N)=O)c2)nc1Nc1ccc(CN(C)S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide?
The InChIKey is PMTQWHQLAUEVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-15-13-25-23(27-19-5-3-4-17(12-19)21(24)30)28-22(15)26-18-8-6-16(7-9-18)14-29(2)33(31,32)20-10-11-20/h3-9,12-13,20H,10-11,14H2,1-2H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide?
3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide has a molecular weight of 466.57 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67093965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).