3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C32H40FN9O3 — CID 118164287

IUPAC3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnc5ccccn45)nc(NC4CCCN(C(=O)O)C4)c3F)CC2)cc1
InChIInChI=1S/C32H40FN9O3/c1-38(2)18-19-45-25-10-8-23(9-11-25)21-39-14-16-40(17-15-39)31-28(33)30(35-24-6-5-12-41(22-24)32(43)44)36-29(37-31)26-20-34-27-7-3-4-13-42(26)27/h3-4,7-11,13,20,24H,5-6,12,14-19,21-22H2,1-2H3,(H,43,44)(H,35,36,37)
InChIKeyBVQOQTHUJFGLNB-UHFFFAOYSA-N
MW617.73 g/mol
LogP3.75
Rot. Bonds10

About 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid

3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118164287) has the molecular formula C32H40FN9O3 and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID118164287
Molecular FormulaC32H40FN9O3
Molecular Weight617.73 g/mol
Exact Mass617.32
IUPAC Name3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnc5ccccn45)nc(NC4CCCN(C(=O)O)C4)c3F)CC2)cc1
InChIInChI=1S/C32H40FN9O3/c1-38(2)18-19-45-25-10-8-23(9-11-25)21-39-14-16-40(17-15-39)31-28(33)30(35-24-6-5-12-41(22-24)32(43)44)36-29(37-31)26-20-34-27-7-3-4-13-42(26)27/h3-4,7-11,13,20,24H,5-6,12,14-19,21-22H2,1-2H3,(H,43,44)(H,35,36,37)
InChIKeyBVQOQTHUJFGLNB-UHFFFAOYSA-N
XLogP3.75
TPSA114.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.73
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 118164287) is 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid is CN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnc5ccccn45)nc(NC4CCCN(C(=O)O)C4)c3F)CC2)cc1.
What is the InChIKey of 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is BVQOQTHUJFGLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN9O3/c1-38(2)18-19-45-25-10-8-23(9-11-25)21-39-14-16-40(17-15-39)31-28(33)30(35-24-6-5-12-41(22-24)32(43)44)36-29(37-31)26-20-34-27-7-3-4-13-42(26)27/h3-4,7-11,13,20,24H,5-6,12,14-19,21-22H2,1-2H3,(H,43,44)(H,35,36,37).
What are the key properties of 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 617.73 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-imidazo[1,2-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118164287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).