4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one

C22H20ClN7O2 — CID 45381216

IUPAC4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one
SMILESCOc1cc(N2CCNC(=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C22H20ClN7O2/c1-32-18-10-14(29-9-7-24-20(31)13-29)5-6-16(18)27-22-26-11-15(23)21(28-22)17-12-25-19-4-2-3-8-30(17)19/h2-6,8,10-12H,7,9,13H2,1H3,(H,24,31)(H,26,27,28)
InChIKeyMMJIWYMCQKGGQO-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.13
Rot. Bonds5

About 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one

4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one (PubChem CID 45381216) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one
PubChem CID45381216
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one
SMILESCOc1cc(N2CCNC(=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C22H20ClN7O2/c1-32-18-10-14(29-9-7-24-20(31)13-29)5-6-16(18)27-22-26-11-15(23)21(28-22)17-12-25-19-4-2-3-8-30(17)19/h2-6,8,10-12H,7,9,13H2,1H3,(H,24,31)(H,26,27,28)
InChIKeyMMJIWYMCQKGGQO-UHFFFAOYSA-N
XLogP3.13
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one?
The IUPAC name of 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one (CID 45381216) is 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one?
The canonical SMILES for 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one is COc1cc(N2CCNC(=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.
What is the InChIKey of 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one?
The InChIKey is MMJIWYMCQKGGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-32-18-10-14(29-9-7-24-20(31)13-29)5-6-16(18)27-22-26-11-15(23)21(28-22)17-12-25-19-4-2-3-8-30(17)19/h2-6,8,10-12H,7,9,13H2,1H3,(H,24,31)(H,26,27,28).
What are the key properties of 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one?
4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one has a molecular weight of 449.90 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-2-one is sourced from PubChem (CID 45381216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).