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

C49H46Cl2FN13O4 — CID 90704686

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

2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione (PubChem CID 90704686) has the molecular formula C49H46Cl2FN13O4 and a molecular weight of 970.90 g/mol. Its IUPAC name is 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione
• PubChem CID: 90704686
• Molecular Formula: C49H46Cl2FN13O4
• Molecular Weight: 970.90 g/mol
• Exact Mass: 969.32
• IUPAC Name: 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione
• SMILES: COc1cc(C2CCCCN2C(=O)C(C(C)=O)N2CCN(c3cc(F)c(Nc4ncc(Cl)c(-c5cnc6ccccn56)n4)c(OC)c3)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
• InChI: InChI=1S/C49H46Cl2FN13O4/c1-29(66)46(62-20-18-61(19-21-62)31-23-34(52)45(40(24-31)69-3)60-49-56-26-33(51)44(59-49)38-28-54-42-12-6-9-16-64(38)42)47(67)65-17-7-4-10-36(65)30-13-14-35(39(22-30)68-2)57-48-55-25-32(50)43(58-48)37-27-53-41-11-5-8-15-63(37)41/h5-6,8-9,11-16,22-28,36,46H,4,7,10,17-21H2,1-3H3,(H,55,57,58)(H,56,59,60)
• InChIKey: RLJSDBIYDABZRD-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 172.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.90
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione?

The IUPAC name of 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione (CID 90704686) is 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione.

What is the SMILES notation for 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione?

The canonical SMILES for 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione is COc1cc(C2CCCCN2C(=O)C(C(C)=O)N2CCN(c3cc(F)c(Nc4ncc(Cl)c(-c5cnc6ccccn56)n4)c(OC)c3)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.

What is the InChIKey of 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione?

The InChIKey is RLJSDBIYDABZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46Cl2FN13O4/c1-29(66)46(62-20-18-61(19-21-62)31-23-34(52)45(40(24-31)69-3)60-49-56-26-33(51)44(59-49)38-28-54-42-12-6-9-16-64(38)42)47(67)65-17-7-4-10-36(65)30-13-14-35(39(22-30)68-2)57-48-55-25-32(50)43(58-48)37-27-53-41-11-5-8-15-63(37)41/h5-6,8-9,11-16,22-28,36,46H,4,7,10,17-21H2,1-3H3,(H,55,57,58)(H,56,59,60).

What are the key properties of 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione?

2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione has a molecular weight of 970.90 g/mol, XLogP of 8.68, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione is sourced from PubChem (CID 90704686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).