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

C23H26N6O3S — CID 67093826

IUPAC4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(N)=O)cc2)nc1Nc1ccc(CN(C)S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C23H26N6O3S/c1-15-13-25-23(27-19-9-5-17(6-10-19)21(24)30)28-22(15)26-18-7-3-16(4-8-18)14-29(2)33(31,32)20-11-12-20/h3-10,13,20H,11-12,14H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyBKBMTJNOZCISEX-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.30
Rot. Bonds9

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

4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide (PubChem CID 67093826) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
PubChem CID67093826
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2ccc(C(N)=O)cc2)nc1Nc1ccc(CN(C)S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C23H26N6O3S/c1-15-13-25-23(27-19-9-5-17(6-10-19)21(24)30)28-22(15)26-18-7-3-16(4-8-18)14-29(2)33(31,32)20-11-12-20/h3-10,13,20H,11-12,14H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyBKBMTJNOZCISEX-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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Related Compounds

3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
CID 67093965
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
4-methyl-3-[[5-methyl-4-(2-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 90337576
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
CID 44595118
4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide
CID 117086677
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58217539
2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
CID 67093827

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide (CID 67093826) is 4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2ccc(C(N)=O)cc2)nc1Nc1ccc(CN(C)S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide?
The InChIKey is BKBMTJNOZCISEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-15-13-25-23(27-19-9-5-17(6-10-19)21(24)30)28-22(15)26-18-7-3-16(4-8-18)14-29(2)33(31,32)20-11-12-20/h3-10,13,20H,11-12,14H2,1-2H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide?
4-[[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 4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67093826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).