1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide

C23H31N5O3S — CID 108736252

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1cc(C)nc(N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n1
InChIInChI=1S/C23H31N5O3S/c1-17-15-18(2)26-23(25-17)27-13-9-20(10-14-27)22(29)24-16-19-5-7-21(8-6-19)32(30,31)28-11-3-4-12-28/h5-8,15,20H,3-4,9-14,16H2,1-2H3,(H,24,29)
InChIKeyNMVSWIIECMUNSK-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.41
Rot. Bonds6

About 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide

1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 108736252) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
PubChem CID108736252
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1cc(C)nc(N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n1
InChIInChI=1S/C23H31N5O3S/c1-17-15-18(2)26-23(25-17)27-13-9-20(10-14-27)22(29)24-16-19-5-7-21(8-6-19)32(30,31)28-11-3-4-12-28/h5-8,15,20H,3-4,9-14,16H2,1-2H3,(H,24,29)
InChIKeyNMVSWIIECMUNSK-UHFFFAOYSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 108805765
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 28561956
N-[(4-methylphenyl)methyl]-1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperidine-4-carboxamide
CID 133356293
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
1-naphthalen-2-ylsulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874904
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736256
1-(4-ethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 113004556
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96558140
N-[2-oxo-2-[(4-piperidin-1-ylsulfonylphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 55634285

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide (CID 108736252) is 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide is Cc1cc(C)nc(N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is NMVSWIIECMUNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-17-15-18(2)26-23(25-17)27-13-9-20(10-14-27)22(29)24-16-19-5-7-21(8-6-19)32(30,31)28-11-3-4-12-28/h5-8,15,20H,3-4,9-14,16H2,1-2H3,(H,24,29).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide?
1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 108736252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).