N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide

C24H27N5OS — CID 122287881

IUPACN-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)cc1
InChIInChI=1S/C24H27N5OS/c1-17-16-22(29-14-4-3-5-15-29)28-24(25-17)27-20-10-8-19(9-11-20)26-23(30)18-6-12-21(31-2)13-7-18/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyHYPVDAKWZQAJCE-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.49
Rot. Bonds6

About N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide

N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide (PubChem CID 122287881) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
PubChem CID122287881
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC NameN-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)cc1
InChIInChI=1S/C24H27N5OS/c1-17-16-22(29-14-4-3-5-15-29)28-24(25-17)27-20-10-8-19(9-11-20)26-23(30)18-6-12-21(31-2)13-7-18/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyHYPVDAKWZQAJCE-UHFFFAOYSA-N
XLogP5.49
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
4-(dimethylamino)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287578
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122297128
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478435
6-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]pyridine-3-carboxamide
CID 122287660
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-pentoxybenzamide
CID 122287620
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]cyclopentanecarboxamide
CID 18566685
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 27478387
3-cyano-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287581
2-chloro-4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032340

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide (CID 122287881) is N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)cc1.
What is the InChIKey of N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide?
The InChIKey is HYPVDAKWZQAJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-17-16-22(29-14-4-3-5-15-29)28-24(25-17)27-20-10-8-19(9-11-20)26-23(30)18-6-12-21(31-2)13-7-18/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide?
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide has a molecular weight of 433.58 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 122287881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).