ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane

C26H32N8O4S — CID 159263596

IUPACethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
SMILESC.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCN(S(C)(=O)=O)CC4)nc3)cc2[nH]1
InChIInChI=1S/C25H28N8O4S.CH4/c1-3-37-25(34)31-24-29-21-14-18(13-20(22(21)30-24)23-26-7-4-8-27-23)17-5-6-19(28-15-17)16-32-9-11-33(12-10-32)38(2,35)36;/h4-8,13-15H,3,9-12,16H2,1-2H3,(H2,29,30,31,34);1H4
InChIKeyKWUXHRROLAZLHU-UHFFFAOYSA-N
MW552.66 g/mol
LogP3.36
Rot. Bonds7

About ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane

ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane (PubChem CID 159263596) has the molecular formula C26H32N8O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane.

Molecular Properties

Compound Nameethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
PubChem CID159263596
Molecular FormulaC26H32N8O4S
Molecular Weight552.66 g/mol
Exact Mass552.23
IUPAC Nameethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
SMILESC.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCN(S(C)(=O)=O)CC4)nc3)cc2[nH]1
InChIInChI=1S/C25H28N8O4S.CH4/c1-3-37-25(34)31-24-29-21-14-18(13-20(22(21)30-24)23-26-7-4-8-27-23)17-5-6-19(28-15-17)16-32-9-11-33(12-10-32)38(2,35)36;/h4-8,13-15H,3,9-12,16H2,1-2H3,(H2,29,30,31,34);1H4
InChIKeyKWUXHRROLAZLHU-UHFFFAOYSA-N
XLogP3.36
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
The IUPAC name of ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane (CID 159263596) is ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane.
What is the SMILES notation for ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
The canonical SMILES for ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane is C.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCN(S(C)(=O)=O)CC4)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
The InChIKey is KWUXHRROLAZLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4S.CH4/c1-3-37-25(34)31-24-29-21-14-18(13-20(22(21)30-24)23-26-7-4-8-27-23)17-5-6-19(28-15-17)16-32-9-11-33(12-10-32)38(2,35)36;/h4-8,13-15H,3,9-12,16H2,1-2H3,(H2,29,30,31,34);1H4.
What are the key properties of ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane has a molecular weight of 552.66 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane is sourced from PubChem (CID 159263596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).