3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide

C29H30N8O3S — CID 18354367

IUPAC3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1S(C)(=O)=O
InChIInChI=1S/C29H30N8O3S/c1-20(32-28-30-15-14-27(34-28)36-19-31-24-11-5-6-13-25(24)36)26-18-35(16-17-37(26)41(2,39)40)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)
InChIKeyITIFKIGVNCFMJS-UHFFFAOYSA-N
MW570.68 g/mol
LogP3.95
Rot. Bonds6

About 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide

3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 18354367) has the molecular formula C29H30N8O3S and a molecular weight of 570.68 g/mol. Its IUPAC name is 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID18354367
Molecular FormulaC29H30N8O3S
Molecular Weight570.68 g/mol
Exact Mass570.22
IUPAC Name3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1S(C)(=O)=O
InChIInChI=1S/C29H30N8O3S/c1-20(32-28-30-15-14-27(34-28)36-19-31-24-11-5-6-13-25(24)36)26-18-35(16-17-37(26)41(2,39)40)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)
InChIKeyITIFKIGVNCFMJS-UHFFFAOYSA-N
XLogP3.95
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 18354367) is 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CN(C(=O)Nc2cccc3ccccc23)CCN1S(C)(=O)=O.
What is the InChIKey of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is ITIFKIGVNCFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3S/c1-20(32-28-30-15-14-27(34-28)36-19-31-24-11-5-6-13-25(24)36)26-18-35(16-17-37(26)41(2,39)40)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34).
What are the key properties of 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide?
3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 570.68 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-4-methylsulfonyl-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 18354367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).