4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine

C19H25N7O2S — CID 20703632

IUPAC4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(S(C)(=O)=O)CCN1C
InChIInChI=1S/C19H25N7O2S/c1-14(17-12-25(29(3,27)28)11-10-24(17)2)22-19-20-9-8-18(23-19)26-13-21-15-6-4-5-7-16(15)26/h4-9,13-14,17H,10-12H2,1-3H3,(H,20,22,23)
InChIKeyJKBFENIDKZJVSG-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.19
Rot. Bonds5

About 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine

4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine (PubChem CID 20703632) has the molecular formula C19H25N7O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine
PubChem CID20703632
Molecular FormulaC19H25N7O2S
Molecular Weight415.52 g/mol
Exact Mass415.18
IUPAC Name4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(S(C)(=O)=O)CCN1C
InChIInChI=1S/C19H25N7O2S/c1-14(17-12-25(29(3,27)28)11-10-24(17)2)22-19-20-9-8-18(23-19)26-13-21-15-6-4-5-7-16(15)26/h4-9,13-14,17H,10-12H2,1-3H3,(H,20,22,23)
InChIKeyJKBFENIDKZJVSG-UHFFFAOYSA-N
XLogP1.19
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine (CID 20703632) is 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(S(C)(=O)=O)CCN1C.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine?
The InChIKey is JKBFENIDKZJVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2S/c1-14(17-12-25(29(3,27)28)11-10-24(17)2)22-19-20-9-8-18(23-19)26-13-21-15-6-4-5-7-16(15)26/h4-9,13-14,17H,10-12H2,1-3H3,(H,20,22,23).
What are the key properties of 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine has a molecular weight of 415.52 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-[1-(1-methyl-4-methylsulfonylpiperazin-2-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 20703632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).