2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol

C48H48ClF3N14O4 — CID 91325164

About 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol

2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol (PubChem CID 91325164) has the molecular formula C48H48ClF3N14O4 and a molecular weight of 977.45 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol
• PubChem CID: 91325164
• Molecular Formula: C48H48ClF3N14O4
• Molecular Weight: 977.45 g/mol
• Exact Mass: 976.36
• IUPAC Name: 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol
• SMILES: COc1cc(N2CCN(CC(O)C(CO)N3CCN(c4ccc(Nc5ncc(Cl)c(-c6cnc7c(F)cccn67)n5)c(OC)c4)CC3)CC2)ccc1Nc1ncc(F)c(-c2cnc3c(F)cccn23)n1
• InChI: InChI=1S/C48H48ClF3N14O4/c1-69-41-21-29(7-9-36(41)58-48-56-24-34(52)44(60-48)38-26-54-46-33(51)6-4-12-66(38)46)62-15-13-61(14-16-62)27-40(68)39(28-67)64-19-17-63(18-20-64)30-8-10-35(42(22-30)70-2)57-47-55-23-31(49)43(59-47)37-25-53-45-32(50)5-3-11-65(37)45/h3-12,21-26,39-40,67-68H,13-20,27-28H2,1-2H3,(H,55,57,59)(H,56,58,60)
• InChIKey: ABSKPQNQASMBRZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 182.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.45
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol?

The IUPAC name of 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol (CID 91325164) is 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol.

What is the SMILES notation for 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol?

The canonical SMILES for 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol is COc1cc(N2CCN(CC(O)C(CO)N3CCN(c4ccc(Nc5ncc(Cl)c(-c6cnc7c(F)cccn67)n5)c(OC)c4)CC3)CC2)ccc1Nc1ncc(F)c(-c2cnc3c(F)cccn23)n1.

What is the InChIKey of 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol?

The InChIKey is ABSKPQNQASMBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48ClF3N14O4/c1-69-41-21-29(7-9-36(41)58-48-56-24-34(52)44(60-48)38-26-54-46-33(51)6-4-12-66(38)46)62-15-13-61(14-16-62)27-40(68)39(28-67)64-19-17-63(18-20-64)30-8-10-35(42(22-30)70-2)57-47-55-23-31(49)43(59-47)37-25-53-45-32(50)5-3-11-65(37)45/h3-12,21-26,39-40,67-68H,13-20,27-28H2,1-2H3,(H,55,57,59)(H,56,58,60).

What are the key properties of 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol?

2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol has a molecular weight of 977.45 g/mol, XLogP of 6.14, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-4-[4-[4-[[5-fluoro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butane-1,3-diol is sourced from PubChem (CID 91325164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).