3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

C20H23N5 — CID 71274889

IUPAC3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C(C)C)c(N2CCNCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H23N5/c1-13(2)18-14(3)15(12-21)19-23-16-6-4-5-7-17(16)25(19)20(18)24-10-8-22-9-11-24/h4-7,13,22H,8-11H2,1-3H3
InChIKeySRVUINLMTAEGPF-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.20
Rot. Bonds2

About 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 71274889) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID71274889
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C(C)C)c(N2CCNCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H23N5/c1-13(2)18-14(3)15(12-21)19-23-16-6-4-5-7-17(16)25(19)20(18)24-10-8-22-9-11-24/h4-7,13,22H,8-11H2,1-3H3
InChIKeySRVUINLMTAEGPF-UHFFFAOYSA-N
XLogP3.20
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl]-3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274901
10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
CID 71274897
16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274908
3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726802
12-methoxy-16-piperazin-1-yl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274898
2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711
2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162159213
1-(4-cyano-2-methyl-3-piperidin-4-ylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxamide
CID 71274989
7-methyl-3-[(1R)-1-phenylethyl]-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
CID 7120150
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761
3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71275135
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 662001

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 71274889) is 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(C(C)C)c(N2CCNCC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is SRVUINLMTAEGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-13(2)18-14(3)15(12-21)19-23-16-6-4-5-7-17(16)25(19)20(18)24-10-8-22-9-11-24/h4-7,13,22H,8-11H2,1-3H3.
What are the key properties of 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 71274889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).