3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C24H25N7O2S — CID 67324953

IUPAC3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCN(C)c1ccc(-c2cccc(Nc3cc(NCc4cccc(S(N)(=O)=O)c4)ncn3)c2)cn1
InChIInChI=1S/C24H25N7O2S/c1-31(2)24-10-9-19(15-27-24)18-6-4-7-20(12-18)30-23-13-22(28-16-29-23)26-14-17-5-3-8-21(11-17)34(25,32)33/h3-13,15-16H,14H2,1-2H3,(H2,25,32,33)(H2,26,28,29,30)
InChIKeyYATGJWIXWWVDDG-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.61
Rot. Bonds8

About 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 67324953) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID67324953
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCN(C)c1ccc(-c2cccc(Nc3cc(NCc4cccc(S(N)(=O)=O)c4)ncn3)c2)cn1
InChIInChI=1S/C24H25N7O2S/c1-31(2)24-10-9-19(15-27-24)18-6-4-7-20(12-18)30-23-13-22(28-16-29-23)26-14-17-5-3-8-21(11-17)34(25,32)33/h3-13,15-16H,14H2,1-2H3,(H2,25,32,33)(H2,26,28,29,30)
InChIKeyYATGJWIXWWVDDG-UHFFFAOYSA-N
XLogP3.61
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 67324953) is 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is CN(C)c1ccc(-c2cccc(Nc3cc(NCc4cccc(S(N)(=O)=O)c4)ncn3)c2)cn1.
What is the InChIKey of 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is YATGJWIXWWVDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-31(2)24-10-9-19(15-27-24)18-6-4-7-20(12-18)30-23-13-22(28-16-29-23)26-14-17-5-3-8-21(11-17)34(25,32)33/h3-13,15-16H,14H2,1-2H3,(H2,25,32,33)(H2,26,28,29,30).
What are the key properties of 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 475.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 67324953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).