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

C23H25N5OS — CID 122297128

IUPACN-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1
InChIInChI=1S/C23H25N5OS/c1-16-24-21(15-22(25-16)28-13-3-4-14-28)26-18-7-9-19(10-8-18)27-23(29)17-5-11-20(30-2)12-6-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyPPAFEBQRFYJASJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.10
Rot. Bonds6

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

N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide (PubChem CID 122297128) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
PubChem CID122297128
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1
InChIInChI=1S/C23H25N5OS/c1-16-24-21(15-22(25-16)28-13-3-4-14-28)26-18-7-9-19(10-8-18)27-23(29)17-5-11-20(30-2)12-6-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyPPAFEBQRFYJASJ-UHFFFAOYSA-N
XLogP5.10
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122287881
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748387
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46267978
2-fluoro-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 46267964
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide
CID 122316843
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
CID 46267970
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 46267979
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]cyclopentanecarboxamide
CID 50748406
dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate
CID 168567390

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide (CID 122297128) is N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1.
What is the InChIKey of N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide?
The InChIKey is PPAFEBQRFYJASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-16-24-21(15-22(25-16)28-13-3-4-14-28)26-18-7-9-19(10-8-18)27-23(29)17-5-11-20(30-2)12-6-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide?
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide has a molecular weight of 419.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 122297128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).