2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine

C21H31N5O2S — CID 53490628

IUPAC2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine
SMILESCC(C)CN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1
InChIInChI=1S/C21H31N5O2S/c1-15(2)14-25-9-11-26(12-10-25)21-23-13-19(20(22)24-21)29(27,28)18-7-5-17(6-8-18)16(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyZPKPSFOXVQPWGM-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.79
Rot. Bonds6

About 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine

2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine (PubChem CID 53490628) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine
PubChem CID53490628
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine
SMILESCC(C)CN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1
InChIInChI=1S/C21H31N5O2S/c1-15(2)14-25-9-11-26(12-10-25)21-23-13-19(20(22)24-21)29(27,28)18-7-5-17(6-8-18)16(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyZPKPSFOXVQPWGM-UHFFFAOYSA-N
XLogP2.79
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine?
The IUPAC name of 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine (CID 53490628) is 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine?
The canonical SMILES for 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine is CC(C)CN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1.
What is the InChIKey of 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine?
The InChIKey is ZPKPSFOXVQPWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-15(2)14-25-9-11-26(12-10-25)21-23-13-19(20(22)24-21)29(27,28)18-7-5-17(6-8-18)16(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine?
2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine has a molecular weight of 417.58 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-4-amine is sourced from PubChem (CID 53490628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).