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

C42H47F3N8O4 — CID 90140745

IUPACtert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C42H47F3N8O4/c1-6-15-51-17-19-52(20-18-51)26-30-12-13-31(23-33(30)42(43,44)45)48-36(54)22-28-9-7-8-27(21-28)10-11-29-25-47-39(46)49-37(29)35-24-32-34(50(35)5)14-16-53(38(32)55)40(56)57-41(2,3)4/h7-9,12-13,21,23-25H,6,14-20,22,26H2,1-5H3,(H,48,54)(H2,46,47,49)
InChIKeyMBWPIOCIYVHUBH-UHFFFAOYSA-N
MW784.88 g/mol
LogP6.13
Rot. Bonds8

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

tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 90140745) has the molecular formula C42H47F3N8O4 and a molecular weight of 784.88 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID90140745
Molecular FormulaC42H47F3N8O4
Molecular Weight784.88 g/mol
Exact Mass784.37
IUPAC Nametert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C42H47F3N8O4/c1-6-15-51-17-19-52(20-18-51)26-30-12-13-31(23-33(30)42(43,44)45)48-36(54)22-28-9-7-8-27(21-28)10-11-29-25-47-39(46)49-37(29)35-24-32-34(50(35)5)14-16-53(38(32)55)40(56)57-41(2,3)4/h7-9,12-13,21,23-25H,6,14-20,22,26H2,1-5H3,(H,48,54)(H2,46,47,49)
InChIKeyMBWPIOCIYVHUBH-UHFFFAOYSA-N
XLogP6.13
TPSA138.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.88
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-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-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 90140745) is tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-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-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)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-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is MBWPIOCIYVHUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N8O4/c1-6-15-51-17-19-52(20-18-51)26-30-12-13-31(23-33(30)42(43,44)45)48-36(54)22-28-9-7-8-27(21-28)10-11-29-25-47-39(46)49-37(29)35-24-32-34(50(35)5)14-16-53(38(32)55)40(56)57-41(2,3)4/h7-9,12-13,21,23-25H,6,14-20,22,26H2,1-5H3,(H,48,54)(H2,46,47,49).
What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 784.88 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-[2-[3-[2-oxo-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]ethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 90140745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).