1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

C28H31ClN8O2 — CID 56683653

IUPAC1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(N4CCCC4)ccn23)n1
InChIInChI=1S/C28H31ClN8O2/c1-19(38)34-11-13-36(14-12-34)20-5-6-23(25(15-20)39-2)32-28-31-17-22(29)27(33-28)24-18-30-26-16-21(7-10-37(24)26)35-8-3-4-9-35/h5-7,10,15-18H,3-4,8-9,11-14H2,1-2H3,(H,31,32,33)
InChIKeyQNEXUFYNUMBJSS-UHFFFAOYSA-N
MW547.06 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 56683653) has the molecular formula C28H31ClN8O2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID56683653
Molecular FormulaC28H31ClN8O2
Molecular Weight547.06 g/mol
Exact Mass546.23
IUPAC Name1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(N4CCCC4)ccn23)n1
InChIInChI=1S/C28H31ClN8O2/c1-19(38)34-11-13-36(14-12-34)20-5-6-23(25(15-20)39-2)32-28-31-17-22(29)27(33-28)24-18-30-26-16-21(7-10-37(24)26)35-8-3-4-9-35/h5-7,10,15-18H,3-4,8-9,11-14H2,1-2H3,(H,31,32,33)
InChIKeyQNEXUFYNUMBJSS-UHFFFAOYSA-N
XLogP4.47
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 56683653) is 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(N4CCCC4)ccn23)n1.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is QNEXUFYNUMBJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O2/c1-19(38)34-11-13-36(14-12-34)20-5-6-23(25(15-20)39-2)32-28-31-17-22(29)27(33-28)24-18-30-26-16-21(7-10-37(24)26)35-8-3-4-9-35/h5-7,10,15-18H,3-4,8-9,11-14H2,1-2H3,(H,31,32,33).
What are the key properties of 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 547.06 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-(7-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56683653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).