tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C46H54F3N11O5 — CID 171090823

About tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 171090823) has the molecular formula C46H54F3N11O5 and a molecular weight of 898.00 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 171090823
• Molecular Formula: C46H54F3N11O5
• Molecular Weight: 898.00 g/mol
• Exact Mass: 897.43
• IUPAC Name: tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
• InChI: InChI=1S/C46H54F3N11O5/c1-45(2,3)65-44(62)58-16-13-32(14-17-58)60-27-34(39-40(52-28-53-42(39)60)51-25-29-8-10-33(63-5)24-38(29)64-6)37-12-11-36(41-50-15-18-59(37)41)55-43(61)54-31-9-7-30(35(23-31)46(47,48)49)26-57-21-19-56(4)20-22-57/h7-12,15,18,23-24,27-28,32H,13-14,16-17,19-22,25-26H2,1-6H3,(H,51,52,53)(H2,54,55,61)
• InChIKey: UKGRRULGPYXLNH-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 155.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.00
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 171090823) is tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is COc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1.

What is the InChIKey of tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is UKGRRULGPYXLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F3N11O5/c1-45(2,3)65-44(62)58-16-13-32(14-17-58)60-27-34(39-40(52-28-53-42(39)60)51-25-29-8-10-33(63-5)24-38(29)64-6)37-12-11-36(41-50-15-18-59(37)41)55-43(61)54-31-9-7-30(35(23-31)46(47,48)49)26-57-21-19-56(4)20-22-57/h7-12,15,18,23-24,27-28,32H,13-14,16-17,19-22,25-26H2,1-6H3,(H,51,52,53)(H2,54,55,61).

What are the key properties of tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 898.00 g/mol, XLogP of 8.36, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171090823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).