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

C47H55F3N8O6 — CID 118452075

IUPACtert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4CCOC4CCCCO4)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C47H55F3N8O6/c1-5-55-18-20-56(21-19-55)30-34-14-15-35(27-37(34)47(48,49)50)53-40(59)26-32-10-8-9-31(25-32)12-13-33-29-52-44(51)54-42(33)39-28-36-38(57(39)22-24-63-41-11-6-7-23-62-41)16-17-58(43(36)60)45(61)64-46(2,3)4/h8-10,14-15,25,27-29,41H,5-7,11,16-24,26,30H2,1-4H3,(H,53,59)(H2,51,52,54)
InChIKeyCUAHYKRBYSIZES-UHFFFAOYSA-N
MW885.00 g/mol
LogP6.74
Rot. Bonds11

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

tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118452075) has the molecular formula C47H55F3N8O6 and a molecular weight of 885.00 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID118452075
Molecular FormulaC47H55F3N8O6
Molecular Weight885.00 g/mol
Exact Mass884.42
IUPAC Nametert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4CCOC4CCCCO4)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C47H55F3N8O6/c1-5-55-18-20-56(21-19-55)30-34-14-15-35(27-37(34)47(48,49)50)53-40(59)26-32-10-8-9-31(25-32)12-13-33-29-52-44(51)54-42(33)39-28-36-38(57(39)22-24-63-41-11-6-7-23-62-41)16-17-58(43(36)60)45(61)64-46(2,3)4/h8-10,14-15,25,27-29,41H,5-7,11,16-24,26,30H2,1-4H3,(H,53,59)(H2,51,52,54)
InChIKeyCUAHYKRBYSIZES-UHFFFAOYSA-N
XLogP6.74
TPSA157.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118452075) is tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)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-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4CCOC4CCCCO4)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-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is CUAHYKRBYSIZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55F3N8O6/c1-5-55-18-20-56(21-19-55)30-34-14-15-35(27-37(34)47(48,49)50)53-40(59)26-32-10-8-9-31(25-32)12-13-33-29-52-44(51)54-42(33)39-28-36-38(57(39)22-24-63-41-11-6-7-23-62-41)16-17-58(43(36)60)45(61)64-46(2,3)4/h8-10,14-15,25,27-29,41H,5-7,11,16-24,26,30H2,1-4H3,(H,53,59)(H2,51,52,54).
What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 885.00 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 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-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118452075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).