N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C23H25N7O3S — CID 56952427

IUPACN-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cc[nH]c3n2)cc1
InChIInChI=1S/C23H25N7O3S/c1-24-22(31)15-8-10-17(11-9-15)27-23-28-20-18(12-13-25-20)21(29-23)26-14-16-6-4-5-7-19(16)30(2)34(3,32)33/h4-13H,14H2,1-3H3,(H,24,31)(H3,25,26,27,28,29)
InChIKeyHRFQKGWAZLUEQN-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.07
Rot. Bonds8

About N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 56952427) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID56952427
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC NameN-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cc[nH]c3n2)cc1
InChIInChI=1S/C23H25N7O3S/c1-24-22(31)15-8-10-17(11-9-15)27-23-28-20-18(12-13-25-20)21(29-23)26-14-16-6-4-5-7-19(16)30(2)34(3,32)33/h4-13H,14H2,1-3H3,(H,24,31)(H3,25,26,27,28,29)
InChIKeyHRFQKGWAZLUEQN-UHFFFAOYSA-N
XLogP3.07
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 56952427) is N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(NCc3ccccc3N(C)S(C)(=O)=O)c3cc[nH]c3n2)cc1.
What is the InChIKey of N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is HRFQKGWAZLUEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-24-22(31)15-8-10-17(11-9-15)27-23-28-20-18(12-13-25-20)21(29-23)26-14-16-6-4-5-7-19(16)30(2)34(3,32)33/h4-13H,14H2,1-3H3,(H,24,31)(H3,25,26,27,28,29).
What are the key properties of N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 479.57 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 56952427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).