6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine

C27H33N9 — CID 163993247

IUPAC6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine
SMILESCc1cnc2nc(-c3ccc(CN4CCNCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1
InChIInChI=1S/C27H33N9/c1-20-14-31-27-24(25(20)36-12-10-35(11-13-36)18-22-15-29-19-30-16-22)32-26(33-27)23-4-2-21(3-5-23)17-34-8-6-28-7-9-34/h2-5,14-16,19,28H,6-13,17-18H2,1H3,(H,31,32,33)
InChIKeyUCMBJCSZCYRYBL-UHFFFAOYSA-N
MW483.62 g/mol
LogP2.45
Rot. Bonds6

About 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine

6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine (PubChem CID 163993247) has the molecular formula C27H33N9 and a molecular weight of 483.62 g/mol. Its IUPAC name is 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine
PubChem CID163993247
Molecular FormulaC27H33N9
Molecular Weight483.62 g/mol
Exact Mass483.29
IUPAC Name6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine
SMILESCc1cnc2nc(-c3ccc(CN4CCNCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1
InChIInChI=1S/C27H33N9/c1-20-14-31-27-24(25(20)36-12-10-35(11-13-36)18-22-15-29-19-30-16-22)32-26(33-27)23-4-2-21(3-5-23)17-34-8-6-28-7-9-34/h2-5,14-16,19,28H,6-13,17-18H2,1H3,(H,31,32,33)
InChIKeyUCMBJCSZCYRYBL-UHFFFAOYSA-N
XLogP2.45
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine (CID 163993247) is 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine is Cc1cnc2nc(-c3ccc(CN4CCNCC4)cc3)[nH]c2c1N1CCN(Cc2cncnc2)CC1.
What is the InChIKey of 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is UCMBJCSZCYRYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9/c1-20-14-31-27-24(25(20)36-12-10-35(11-13-36)18-22-15-29-19-30-16-22)32-26(33-27)23-4-2-21(3-5-23)17-34-8-6-28-7-9-34/h2-5,14-16,19,28H,6-13,17-18H2,1H3,(H,31,32,33).
What are the key properties of 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 483.62 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-7-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 163993247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).