N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide

C25H24N6OS — CID 122316843

IUPACN-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4cc(C)ccn4)nc(C)n3)cc2)cc1
InChIInChI=1S/C25H24N6OS/c1-16-12-13-26-22(14-16)31-24-15-23(27-17(2)28-24)29-19-6-8-20(9-7-19)30-25(32)18-4-10-21(33-3)11-5-18/h4-15H,1-3H3,(H,30,32)(H2,26,27,28,29,31)
InChIKeyAQCNDLWMMSPMQA-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.95
Rot. Bonds7

About N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide

N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide (PubChem CID 122316843) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide
PubChem CID122316843
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC NameN-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4cc(C)ccn4)nc(C)n3)cc2)cc1
InChIInChI=1S/C25H24N6OS/c1-16-12-13-26-22(14-16)31-24-15-23(27-17(2)28-24)29-19-6-8-20(9-7-19)30-25(32)18-4-10-21(33-3)11-5-18/h4-15H,1-3H3,(H,30,32)(H2,26,27,28,29,31)
InChIKeyAQCNDLWMMSPMQA-UHFFFAOYSA-N
XLogP5.95
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide with MolForge

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Related Compounds

3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316726
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122297128
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzothiophene-2-carboxamide
CID 122316823
4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316986
3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316419
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122317045
3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide
CID 122316797
2-(2-fluorophenyl)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316808
6-ethoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-3-carboxamide
CID 122316467
2,5-dimethyl-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316210
1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122316946
4-benzamido-N-(4-methyl-2-pyridinyl)benzamide
CID 17153203

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide (CID 122316843) is N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4cc(C)ccn4)nc(C)n3)cc2)cc1.
What is the InChIKey of N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide?
The InChIKey is AQCNDLWMMSPMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-16-12-13-26-22(14-16)31-24-15-23(27-17(2)28-24)29-19-6-8-20(9-7-19)30-25(32)18-4-10-21(33-3)11-5-18/h4-15H,1-3H3,(H,30,32)(H2,26,27,28,29,31).
What are the key properties of N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide?
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide has a molecular weight of 456.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 122316843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).