5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine

C26H26N6 — CID 54765177

IUPAC5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cnc6[nH]ccc6c5)c4c3)cc2)CC1
InChIInChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)17-18-2-4-19(5-3-18)21-13-23-24(16-30-26(23)29-14-21)22-12-20-6-7-27-25(20)28-15-22/h2-7,12-16H,8-11,17H2,1H3,(H,27,28)(H,29,30)
InChIKeyGOTKZROZHBWZJH-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.52
Rot. Bonds4

About 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine

5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54765177) has the molecular formula C26H26N6 and a molecular weight of 422.54 g/mol. Its IUPAC name is 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID54765177
Molecular FormulaC26H26N6
Molecular Weight422.54 g/mol
Exact Mass422.22
IUPAC Name5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cnc6[nH]ccc6c5)c4c3)cc2)CC1
InChIInChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)17-18-2-4-19(5-3-18)21-13-23-24(16-30-26(23)29-14-21)22-12-20-6-7-27-25(20)28-15-22/h2-7,12-16H,8-11,17H2,1H3,(H,27,28)(H,29,30)
InChIKeyGOTKZROZHBWZJH-UHFFFAOYSA-N
XLogP4.52
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine (CID 54765177) is 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cnc6[nH]ccc6c5)c4c3)cc2)CC1.
What is the InChIKey of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GOTKZROZHBWZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)17-18-2-4-19(5-3-18)21-13-23-24(16-30-26(23)29-14-21)22-12-20-6-7-27-25(20)28-15-22/h2-7,12-16H,8-11,17H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine?
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 422.54 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54765177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).