4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine

C27H29N9O — CID 134362130

IUPAC4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1cc(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C27H29N9O/c1-18-31-26-21(27-29-17-30-33-27)14-19(34-10-12-37-13-11-34)15-24(26)36(18)23-16-25(35-8-6-28-7-9-35)32-22-5-3-2-4-20(22)23/h2-5,14-17,28H,6-13H2,1H3,(H,29,30,33)
InChIKeyKVPTWPJPNCYORD-UHFFFAOYSA-N
MW495.59 g/mol
LogP2.91
Rot. Bonds4

About 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine

4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134362130) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134362130
Molecular FormulaC27H29N9O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1cc(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C27H29N9O/c1-18-31-26-21(27-29-17-30-33-27)14-19(34-10-12-37-13-11-34)15-24(26)36(18)23-16-25(35-8-6-28-7-9-35)32-22-5-3-2-4-20(22)23/h2-5,14-17,28H,6-13H2,1H3,(H,29,30,33)
InChIKeyKVPTWPJPNCYORD-UHFFFAOYSA-N
XLogP2.91
TPSA100.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134362130) is 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is Cc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1cc(N2CCNCC2)nc2ccccc12.
What is the InChIKey of 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is KVPTWPJPNCYORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c1-18-31-26-21(27-29-17-30-33-27)14-19(34-10-12-37-13-11-34)15-24(26)36(18)23-16-25(35-8-6-28-7-9-35)32-22-5-3-2-4-20(22)23/h2-5,14-17,28H,6-13H2,1H3,(H,29,30,33).
What are the key properties of 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 495.59 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134362130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).