1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone

C21H21ClN8O — CID 127051599

IUPAC1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)CC1
InChIInChI=1S/C21H21ClN8O/c1-14(31)28-8-5-16(6-9-28)30-13-15(10-25-30)26-21-24-11-17(22)20(27-21)18-12-23-19-4-2-3-7-29(18)19/h2-4,7,10-13,16H,5-6,8-9H2,1H3,(H,24,26,27)
InChIKeyFBFCEASGGVTKEY-UHFFFAOYSA-N
MW436.91 g/mol
LogP3.57
Rot. Bonds4

About 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 127051599) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID127051599
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC Name1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)CC1
InChIInChI=1S/C21H21ClN8O/c1-14(31)28-8-5-16(6-9-28)30-13-15(10-25-30)26-21-24-11-17(22)20(27-21)18-12-23-19-4-2-3-7-29(18)19/h2-4,7,10-13,16H,5-6,8-9H2,1H3,(H,24,26,27)
InChIKeyFBFCEASGGVTKEY-UHFFFAOYSA-N
XLogP3.57
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 127051599) is 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is FBFCEASGGVTKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-14(31)28-8-5-16(6-9-28)30-13-15(10-25-30)26-21-24-11-17(22)20(27-21)18-12-23-19-4-2-3-7-29(18)19/h2-4,7,10-13,16H,5-6,8-9H2,1H3,(H,24,26,27).
What are the key properties of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 436.91 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 127051599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).