6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine

C20H25N7O2S — CID 25128353

IUPAC6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3ccc(S(C)(=O)=O)cc3)n2)n[nH]1
InChIInChI=1S/C20H25N7O2S/c1-14-12-18(25-24-14)21-17-13-19(27-10-8-26(2)9-11-27)23-20(22-17)15-4-6-16(7-5-15)30(3,28)29/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyIWTJYKKMECPWHG-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.07
Rot. Bonds5

About 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine

6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine (PubChem CID 25128353) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
PubChem CID25128353
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC Name6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3ccc(S(C)(=O)=O)cc3)n2)n[nH]1
InChIInChI=1S/C20H25N7O2S/c1-14-12-18(25-24-14)21-17-13-19(27-10-8-26(2)9-11-27)23-20(22-17)15-4-6-16(7-5-15)30(3,28)29/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyIWTJYKKMECPWHG-UHFFFAOYSA-N
XLogP2.07
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine (CID 25128353) is 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3ccc(S(C)(=O)=O)cc3)n2)n[nH]1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine?
The InChIKey is IWTJYKKMECPWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-14-12-18(25-24-14)21-17-13-19(27-10-8-26(2)9-11-27)23-20(22-17)15-4-6-16(7-5-15)30(3,28)29/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,23,24,25).
What are the key properties of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine?
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine has a molecular weight of 427.53 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 25128353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).