4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C20H31N7O2S — CID 155688543

IUPAC4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCc1nn(C2CCN(C)CC2)cc1-c1ccnc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C20H31N7O2S/c1-15-18(14-27(24-15)17-7-10-25(2)11-8-17)19-4-9-21-20(23-19)22-16-5-12-26(13-6-16)30(3,28)29/h4,9,14,16-17H,5-8,10-13H2,1-3H3,(H,21,22,23)
InChIKeyGZBHVJMIZWGLKE-UHFFFAOYSA-N
MW433.58 g/mol
LogP1.75
Rot. Bonds5

About 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 155688543) has the molecular formula C20H31N7O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID155688543
Molecular FormulaC20H31N7O2S
Molecular Weight433.58 g/mol
Exact Mass433.23
IUPAC Name4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCc1nn(C2CCN(C)CC2)cc1-c1ccnc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C20H31N7O2S/c1-15-18(14-27(24-15)17-7-10-25(2)11-8-17)19-4-9-21-20(23-19)22-16-5-12-26(13-6-16)30(3,28)29/h4,9,14,16-17H,5-8,10-13H2,1-3H3,(H,21,22,23)
InChIKeyGZBHVJMIZWGLKE-UHFFFAOYSA-N
XLogP1.75
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 155688543) is 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is Cc1nn(C2CCN(C)CC2)cc1-c1ccnc(NC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is GZBHVJMIZWGLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2S/c1-15-18(14-27(24-15)17-7-10-25(2)11-8-17)19-4-9-21-20(23-19)22-16-5-12-26(13-6-16)30(3,28)29/h4,9,14,16-17H,5-8,10-13H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 433.58 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155688543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).