2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C21H22N6O3S — CID 59569287

IUPAC2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2nccc(C(=O)Nc3cnccc3N3CCNCC3)n2)cc1
InChIInChI=1S/C21H22N6O3S/c1-31(29,30)16-4-2-15(3-5-16)20-24-9-6-17(25-20)21(28)26-18-14-23-8-7-19(18)27-12-10-22-11-13-27/h2-9,14,22H,10-13H2,1H3,(H,26,28)
InChIKeyMNXJRFNLRCNXNT-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.60
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 59569287) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
PubChem CID59569287
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2nccc(C(=O)Nc3cnccc3N3CCNCC3)n2)cc1
InChIInChI=1S/C21H22N6O3S/c1-31(29,30)16-4-2-15(3-5-16)20-24-9-6-17(25-20)21(28)26-18-14-23-8-7-19(18)27-12-10-22-11-13-27/h2-9,14,22H,10-13H2,1H3,(H,26,28)
InChIKeyMNXJRFNLRCNXNT-UHFFFAOYSA-N
XLogP1.60
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(6-methoxy-3-pyridinyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569279
2-chloro-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 143750716
2-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569340
[4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
CID 59569289
N-(4-piperazin-1-yl-3-pyridinyl)-6-pyridin-4-ylpyridine-2-carboxamide
CID 25176181
2-[4-(4-methoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569478
tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830372
2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569228
2-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569248
[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
CID 59569543
tert-butyl 4-[3-[[2-(1H-indol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830153
CID 71035586
CID 71035586

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 59569287) is 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is CS(=O)(=O)c1ccc(-c2nccc(C(=O)Nc3cnccc3N3CCNCC3)n2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is MNXJRFNLRCNXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-31(29,30)16-4-2-15(3-5-16)20-24-9-6-17(25-20)21(28)26-18-14-23-8-7-19(18)27-12-10-22-11-13-27/h2-9,14,22H,10-13H2,1H3,(H,26,28).
What are the key properties of 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59569287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).