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

C22H27N5O2 — CID 122287632

IUPACN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)C3CCC(=O)CC3)cc2)n1
InChIInChI=1S/C22H27N5O2/c1-15-14-20(27-12-2-3-13-27)26-22(23-15)25-18-8-6-17(7-9-18)24-21(29)16-4-10-19(28)11-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,24,29)(H,23,25,26)
InChIKeyNBCBBKPRJLPPHG-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.83
Rot. Bonds5

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

N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide (PubChem CID 122287632) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide
PubChem CID122287632
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)C3CCC(=O)CC3)cc2)n1
InChIInChI=1S/C22H27N5O2/c1-15-14-20(27-12-2-3-13-27)26-22(23-15)25-18-8-6-17(7-9-18)24-21(29)16-4-10-19(28)11-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,24,29)(H,23,25,26)
InChIKeyNBCBBKPRJLPPHG-UHFFFAOYSA-N
XLogP3.83
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]cyclopentanecarboxamide
CID 18566685
N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]oxane-4-carboxamide
CID 122288097
(3S)-1-(4-methoxyphenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122287560
1-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122287532
1-(3,5-difluorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
CID 70702897
1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122287784
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155
4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
5-cyclopropyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,2-oxazole-3-carboxamide
CID 122287839
2-(4-methyl-6-oxopyrimidin-1-yl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 122287923
2-(4-chlorophenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 56922137
1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
CID 27478215

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide (CID 122287632) is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)C3CCC(=O)CC3)cc2)n1.
What is the InChIKey of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide?
The InChIKey is NBCBBKPRJLPPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-14-20(27-12-2-3-13-27)26-22(23-15)25-18-8-6-17(7-9-18)24-21(29)16-4-10-19(28)11-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,24,29)(H,23,25,26).
What are the key properties of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide?
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.83, 5 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-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 122287632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).