[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C28H32N8O — CID 91800765

IUPAC[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCN(Cc1nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C28H32N8O/c1-2-34(24-8-3-6-20-7-4-11-29-26(20)24)19-25-32-22-10-9-21(18-23(22)33-25)27(37)35-14-16-36(17-15-35)28-30-12-5-13-31-28/h4-5,7,9-13,18,24H,2-3,6,8,14-17,19H2,1H3,(H,32,33)
InChIKeyGMKKIUFCSKSIBT-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.61
Rot. Bonds6

About [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 91800765) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID91800765
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCN(Cc1nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C28H32N8O/c1-2-34(24-8-3-6-20-7-4-11-29-26(20)24)19-25-32-22-10-9-21(18-23(22)33-25)27(37)35-14-16-36(17-15-35)28-30-12-5-13-31-28/h4-5,7,9-13,18,24H,2-3,6,8,14-17,19H2,1H3,(H,32,33)
InChIKeyGMKKIUFCSKSIBT-UHFFFAOYSA-N
XLogP3.61
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 91800765) is [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCN(Cc1nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is GMKKIUFCSKSIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-2-34(24-8-3-6-20-7-4-11-29-26(20)24)19-25-32-22-10-9-21(18-23(22)33-25)27(37)35-14-16-36(17-15-35)28-30-12-5-13-31-28/h4-5,7,9-13,18,24H,2-3,6,8,14-17,19H2,1H3,(H,32,33).
What are the key properties of [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 496.62 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 91800765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).