N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide

C17H28N6O3S — CID 122319866

IUPACN-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCN(C)c1nc(N2CCCC2)ncc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H28N6O3S/c1-21(2)15-14(12-18-17(20-15)22-8-4-5-9-22)19-16(24)13-6-10-23(11-7-13)27(3,25)26/h12-13H,4-11H2,1-3H3,(H,19,24)
InChIKeySWXHUMVKPKXQKN-UHFFFAOYSA-N
MW396.52 g/mol
LogP0.75
Rot. Bonds5

About N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide

N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 122319866) has the molecular formula C17H28N6O3S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID122319866
Molecular FormulaC17H28N6O3S
Molecular Weight396.52 g/mol
Exact Mass396.19
IUPAC NameN-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCN(C)c1nc(N2CCCC2)ncc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H28N6O3S/c1-21(2)15-14(12-18-17(20-15)22-8-4-5-9-22)19-16(24)13-6-10-23(11-7-13)27(3,25)26/h12-13H,4-11H2,1-3H3,(H,19,24)
InChIKeySWXHUMVKPKXQKN-UHFFFAOYSA-N
XLogP0.75
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopentyl-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]acetamide
CID 122319908
2-cyclopentyl-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]acetamide
CID 122320170
N-[2-(dimethylamino)pyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122297890
N-[2-(dimethylamino)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 30875404
1-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-3-(2-methylphenyl)urea
CID 91966423
4-acetyl-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]benzamide
CID 122320305
4-bromo-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzamide
CID 122320103
1-(2-chlorophenyl)-3-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]urea
CID 71807700
N-(1,5-dimethylpyrazol-4-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19399779
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 26052656
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-methoxybenzamide
CID 91969303
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-phenylbenzamide
CID 91969317

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide (CID 122319866) is N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide is CN(C)c1nc(N2CCCC2)ncc1NC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is SWXHUMVKPKXQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3S/c1-21(2)15-14(12-18-17(20-15)22-8-4-5-9-22)19-16(24)13-6-10-23(11-7-13)27(3,25)26/h12-13H,4-11H2,1-3H3,(H,19,24).
What are the key properties of N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 122319866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).