N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide

C22H29N5O3S — CID 92640601

IUPACN-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NCc2ccccc2)c([C@H]2CCCCN2S(=O)(=O)N2CCCC2)n1
InChIInChI=1S/C22H29N5O3S/c1-17-23-16-19(22(28)24-15-18-9-3-2-4-10-18)21(25-17)20-11-5-6-14-27(20)31(29,30)26-12-7-8-13-26/h2-4,9-10,16,20H,5-8,11-15H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyLIVVVPGBOONXTN-HXUWFJFHSA-N
MW443.57 g/mol
LogP2.58
Rot. Bonds6

About N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide

N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide (PubChem CID 92640601) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide
PubChem CID92640601
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC NameN-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NCc2ccccc2)c([C@H]2CCCCN2S(=O)(=O)N2CCCC2)n1
InChIInChI=1S/C22H29N5O3S/c1-17-23-16-19(22(28)24-15-18-9-3-2-4-10-18)21(25-17)20-11-5-6-14-27(20)31(29,30)26-12-7-8-13-26/h2-4,9-10,16,20H,5-8,11-15H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyLIVVVPGBOONXTN-HXUWFJFHSA-N
XLogP2.58
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-2-yl]-2-methylpyrimidine-5-carboxamide
CID 110085118
4-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide
CID 124959856
4-[1-(2-aminopyridine-3-carbonyl)pyrrolidin-2-yl]-N-benzyl-2-methylpyrimidine-5-carboxamide
CID 110085093
N-benzyl-2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]pyridine-3-carboxamide
CID 92620346
N-benzyl-4-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2-methylpyrimidine-5-carboxamide
CID 132767196
4-[(2R)-1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-2-yl]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 92640575
4-[(2S)-1-[(3-fluorophenyl)methyl]piperidin-2-yl]-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 92640580
N-benzyl-2,4-dimethylpyrimidine-5-carboxamide
CID 53007173
2-(1-benzoylpiperidin-2-yl)-N-benzyl-4-methylpyrimidine-5-carboxamide
CID 110247749
N-benzyl-4-methyl-2-[(2S)-1-(2-phenylacetyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 92639623
N-cyclohexyl-4-[(2R)-1-(dimethylsulfamoyl)piperidin-2-yl]-2-methylpyrimidine-5-carboxamide
CID 92640403
N-cyclopropyl-4-[1-(dimethylsulfamoyl)piperidin-2-yl]-2-methylpyrimidine-5-carboxamide
CID 110085045

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide (CID 92640601) is N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide is Cc1ncc(C(=O)NCc2ccccc2)c([C@H]2CCCCN2S(=O)(=O)N2CCCC2)n1.
What is the InChIKey of N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is LIVVVPGBOONXTN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-17-23-16-19(22(28)24-15-18-9-3-2-4-10-18)21(25-17)20-11-5-6-14-27(20)31(29,30)26-12-7-8-13-26/h2-4,9-10,16,20H,5-8,11-15H2,1H3,(H,24,28)/t20-/m1/s1.
What are the key properties of N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide?
N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-4-[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 92640601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).