3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine

C24H28N8O2S — CID 44526815

IUPAC3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine
SMILESCCn1c(-c2nc(-c3ccnc(N4CCN(C)CC4)c3)cnc2N)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C24H28N8O2S/c1-4-32-20-6-5-17(35(3,33)34)14-18(20)29-24(32)22-23(25)27-15-19(28-22)16-7-8-26-21(13-16)31-11-9-30(2)10-12-31/h5-8,13-15H,4,9-12H2,1-3H3,(H2,25,27)
InChIKeyORYDWKMVXPHXJH-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.31
Rot. Bonds5

About 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine

3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine (PubChem CID 44526815) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine
PubChem CID44526815
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine
SMILESCCn1c(-c2nc(-c3ccnc(N4CCN(C)CC4)c3)cnc2N)nc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C24H28N8O2S/c1-4-32-20-6-5-17(35(3,33)34)14-18(20)29-24(32)22-23(25)27-15-19(28-22)16-7-8-26-21(13-16)31-11-9-30(2)10-12-31/h5-8,13-15H,4,9-12H2,1-3H3,(H2,25,27)
InChIKeyORYDWKMVXPHXJH-UHFFFAOYSA-N
XLogP2.31
TPSA123.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine?
The IUPAC name of 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine (CID 44526815) is 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine.
What is the SMILES notation for 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine?
The canonical SMILES for 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine is CCn1c(-c2nc(-c3ccnc(N4CCN(C)CC4)c3)cnc2N)nc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine?
The InChIKey is ORYDWKMVXPHXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-4-32-20-6-5-17(35(3,33)34)14-18(20)29-24(32)22-23(25)27-15-19(28-22)16-7-8-26-21(13-16)31-11-9-30(2)10-12-31/h5-8,13-15H,4,9-12H2,1-3H3,(H2,25,27).
What are the key properties of 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine?
3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine has a molecular weight of 492.61 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine is sourced from PubChem (CID 44526815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).