3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C29H32F2N8O3 — CID 118164255

IUPAC3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnc5ccc(F)cn45)nc(NC4CCCN(C(=O)O)C4)c3F)CC2)cc1
InChIInChI=1S/C29H32F2N8O3/c1-42-22-7-4-19(5-8-22)16-36-11-13-37(14-12-36)28-25(31)27(33-21-3-2-10-38(18-21)29(40)41)34-26(35-28)23-15-32-24-9-6-20(30)17-39(23)24/h4-9,15,17,21H,2-3,10-14,16,18H2,1H3,(H,40,41)(H,33,34,35)
InChIKeyDLYLNCWVEIXPMD-UHFFFAOYSA-N
MW578.62 g/mol
LogP3.95
Rot. Bonds7

About 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118164255) has the molecular formula C29H32F2N8O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID118164255
Molecular FormulaC29H32F2N8O3
Molecular Weight578.62 g/mol
Exact Mass578.26
IUPAC Name3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(CN2CCN(c3nc(-c4cnc5ccc(F)cn45)nc(NC4CCCN(C(=O)O)C4)c3F)CC2)cc1
InChIInChI=1S/C29H32F2N8O3/c1-42-22-7-4-19(5-8-22)16-36-11-13-37(14-12-36)28-25(31)27(33-21-3-2-10-38(18-21)29(40)41)34-26(35-28)23-15-32-24-9-6-20(30)17-39(23)24/h4-9,15,17,21H,2-3,10-14,16,18H2,1H3,(H,40,41)(H,33,34,35)
InChIKeyDLYLNCWVEIXPMD-UHFFFAOYSA-N
XLogP3.95
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 118164255) is 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is COc1ccc(CN2CCN(c3nc(-c4cnc5ccc(F)cn45)nc(NC4CCCN(C(=O)O)C4)c3F)CC2)cc1.
What is the InChIKey of 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is DLYLNCWVEIXPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O3/c1-42-22-7-4-19(5-8-22)16-36-11-13-37(14-12-36)28-25(31)27(33-21-3-2-10-38(18-21)29(40)41)34-26(35-28)23-15-32-24-9-6-20(30)17-39(23)24/h4-9,15,17,21H,2-3,10-14,16,18H2,1H3,(H,40,41)(H,33,34,35).
What are the key properties of 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 578.62 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118164255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).