tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C46H55F3N10O6 — CID 90134140

About tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 90134140) has the molecular formula C46H55F3N10O6 and a molecular weight of 901.00 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 90134140
• Molecular Formula: C46H55F3N10O6
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.43
• IUPAC Name: tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4CCNC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C46H55F3N10O6/c1-8-56-20-22-57(23-21-56)28-31-14-15-33(25-35(31)46(47,48)49)54-41(61)53-32-11-9-10-29(24-32)12-13-30-27-52-40(50)55-38(30)37-26-34-36(58(37)19-17-51-42(62)64-44(2,3)4)16-18-59(39(34)60)43(63)65-45(5,6)7/h9-11,14-15,24-27H,8,16-23,28H2,1-7H3,(H,51,62)(H2,50,52,55)(H2,53,54,61)
• InChIKey: IJZQKBMRZQRHDV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 189.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.00
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 90134140) is tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4CCNC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is IJZQKBMRZQRHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F3N10O6/c1-8-56-20-22-57(23-21-56)28-31-14-15-33(25-35(31)46(47,48)49)54-41(61)53-32-11-9-10-29(24-32)12-13-30-27-52-40(50)55-38(30)37-26-34-36(58(37)19-17-51-42(62)64-44(2,3)4)16-18-59(39(34)60)43(63)65-45(5,6)7/h9-11,14-15,24-27H,8,16-23,28H2,1-7H3,(H,51,62)(H2,50,52,55)(H2,53,54,61).

What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 901.00 g/mol, XLogP of 7.19, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-amino-5-[2-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 90134140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).