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5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane

C29H32N8O — CID 171495365

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane
SMILESCC.Nc1ncccc1-c1nc2ccc(-c3ccc(=O)[nH]c3)nc2n1-c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C27H26N8O.C2H6/c28-25-21(2-1-11-30-25)26-33-23-9-8-22(19-5-10-24(36)31-16-19)32-27(23)35(26)20-6-3-18(4-7-20)17-34-14-12-29-13-15-34;1-2/h1-11,16,29H,12-15,17H2,(H2,28,30)(H,31,36);1-2H3
InChIKeyFHALXLYHSFNJPY-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.85
Rot. Bonds5

About 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane

5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane (PubChem CID 171495365) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane.

Molecular Properties

Compound Name5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane
PubChem CID171495365
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane
SMILESCC.Nc1ncccc1-c1nc2ccc(-c3ccc(=O)[nH]c3)nc2n1-c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C27H26N8O.C2H6/c28-25-21(2-1-11-30-25)26-33-23-9-8-22(19-5-10-24(36)31-16-19)32-27(23)35(26)20-6-3-18(4-7-20)17-34-14-12-29-13-15-34;1-2/h1-11,16,29H,12-15,17H2,(H2,28,30)(H,31,36);1-2H3
InChIKeyFHALXLYHSFNJPY-UHFFFAOYSA-N
XLogP3.85
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane?
The IUPAC name of 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane (CID 171495365) is 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane.
What is the SMILES notation for 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane?
The canonical SMILES for 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane is CC.Nc1ncccc1-c1nc2ccc(-c3ccc(=O)[nH]c3)nc2n1-c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane?
The InChIKey is FHALXLYHSFNJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O.C2H6/c28-25-21(2-1-11-30-25)26-33-23-9-8-22(19-5-10-24(36)31-16-19)32-27(23)35(26)20-6-3-18(4-7-20)17-34-14-12-29-13-15-34;1-2/h1-11,16,29H,12-15,17H2,(H2,28,30)(H,31,36);1-2H3.
What are the key properties of 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane?
5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane has a molecular weight of 508.63 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-1H-pyridin-2-one;ethane is sourced from PubChem (CID 171495365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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