6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

C19H24N8O2S — CID 89446815

IUPAC6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(C(N)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1
InChIInChI=1S/C19H24N8O2S/c1-30(28,29)15-4-2-13(3-5-15)18(21)26-6-8-27(9-7-26)19-16(14-10-24-25-11-14)17(20)22-12-23-19/h2-5,10-12,18H,6-9,21H2,1H3,(H,24,25)(H2,20,22,23)
InChIKeyJNBUTEVAJMKNEP-UHFFFAOYSA-N
MW428.52 g/mol
LogP0.63
Rot. Bonds5

About 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (PubChem CID 89446815) has the molecular formula C19H24N8O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
PubChem CID89446815
Molecular FormulaC19H24N8O2S
Molecular Weight428.52 g/mol
Exact Mass428.17
IUPAC Name6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(C(N)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1
InChIInChI=1S/C19H24N8O2S/c1-30(28,29)15-4-2-13(3-5-15)18(21)26-6-8-27(9-7-26)19-16(14-10-24-25-11-14)17(20)22-12-23-19/h2-5,10-12,18H,6-9,21H2,1H3,(H,24,25)(H2,20,22,23)
InChIKeyJNBUTEVAJMKNEP-UHFFFAOYSA-N
XLogP0.63
TPSA147.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (CID 89446815) is 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is CS(=O)(=O)c1ccc(C(N)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1.
What is the InChIKey of 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is JNBUTEVAJMKNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2S/c1-30(28,29)15-4-2-13(3-5-15)18(21)26-6-8-27(9-7-26)19-16(14-10-24-25-11-14)17(20)22-12-23-19/h2-5,10-12,18H,6-9,21H2,1H3,(H,24,25)(H2,20,22,23).
What are the key properties of 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 428.52 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[amino-(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 89446815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).