ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

C18H22FN7O — CID 144759897

IUPACethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESCC.NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4ccncn4)CC3)nc12
InChIInChI=1S/C16H16FN7O.C2H6/c17-10-7-11(15(18)25)14-12(8-10)21-16(22-14)24-5-3-23(4-6-24)13-1-2-19-9-20-13;1-2/h1-2,7-9H,3-6H2,(H2,18,25)(H,21,22);1-2H3
InChIKeyIQDCYUUSTIIJRZ-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.94
Rot. Bonds3

About ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide

ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 144759897) has the molecular formula C18H22FN7O and a molecular weight of 371.42 g/mol. Its IUPAC name is ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Nameethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
PubChem CID144759897
Molecular FormulaC18H22FN7O
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Nameethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
SMILESCC.NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4ccncn4)CC3)nc12
InChIInChI=1S/C16H16FN7O.C2H6/c17-10-7-11(15(18)25)14-12(8-10)21-16(22-14)24-5-3-23(4-6-24)13-1-2-19-9-20-13;1-2/h1-2,7-9H,3-6H2,(H2,18,25)(H,21,22);1-2H3
InChIKeyIQDCYUUSTIIJRZ-UHFFFAOYSA-N
XLogP1.94
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide (CID 144759897) is ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is CC.NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4ccncn4)CC3)nc12.
What is the InChIKey of ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is IQDCYUUSTIIJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7O.C2H6/c17-10-7-11(15(18)25)14-12(8-10)21-16(22-14)24-5-3-23(4-6-24)13-1-2-19-9-20-13;1-2/h1-2,7-9H,3-6H2,(H2,18,25)(H,21,22);1-2H3.
What are the key properties of ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide?
ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-fluoro-2-(4-pyrimidin-4-ylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 144759897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).