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

C41H45F3N8O4 — CID 118451887

IUPACtert-butyl 2-[2-amino-5-[2-[3-[2-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(C(F)(F)F)cc2NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCN(C(=O)OC(C)(C)C)C4=O)c2)CC1
InChIInChI=1S/C41H45F3N8O4/c1-6-50-16-18-51(19-17-50)25-29-12-13-30(41(42,43)44)22-32(29)47-35(53)21-27-9-7-8-26(20-27)10-11-28-24-46-38(45)48-36(28)34-23-31-33(49(34)5)14-15-52(37(31)54)39(55)56-40(2,3)4/h7-9,12-13,20,22-24H,6,14-19,21,25H2,1-5H3,(H,47,53)(H2,45,46,48)
InChIKeyRMXHGIBVIIWREN-UHFFFAOYSA-N
MW770.86 g/mol
LogP5.74
Rot. Bonds7

About tert-butyl 2-[2-amino-5-[2-[3-[2-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]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-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118451887) has the molecular formula C41H45F3N8O4 and a molecular weight of 770.86 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[2-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]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-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID118451887
Molecular FormulaC41H45F3N8O4
Molecular Weight770.86 g/mol
Exact Mass770.35
IUPAC Nametert-butyl 2-[2-amino-5-[2-[3-[2-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(C(F)(F)F)cc2NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCN(C(=O)OC(C)(C)C)C4=O)c2)CC1
InChIInChI=1S/C41H45F3N8O4/c1-6-50-16-18-51(19-17-50)25-29-12-13-30(41(42,43)44)22-32(29)47-35(53)21-27-9-7-8-26(20-27)10-11-28-24-46-38(45)48-36(28)34-23-31-33(49(34)5)14-15-52(37(31)54)39(55)56-40(2,3)4/h7-9,12-13,20,22-24H,6,14-19,21,25H2,1-5H3,(H,47,53)(H2,45,46,48)
InChIKeyRMXHGIBVIIWREN-UHFFFAOYSA-N
XLogP5.74
TPSA138.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.86
LogP ≤ 55.74
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-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]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-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]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-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118451887) is tert-butyl 2-[2-amino-5-[2-[3-[2-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]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-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]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-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(Cc2ccc(C(F)(F)F)cc2NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCN(C(=O)OC(C)(C)C)C4=O)c2)CC1.
What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[3-[2-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is RMXHGIBVIIWREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N8O4/c1-6-50-16-18-51(19-17-50)25-29-12-13-30(41(42,43)44)22-32(29)47-35(53)21-27-9-7-8-26(20-27)10-11-28-24-46-38(45)48-36(28)34-23-31-33(49(34)5)14-15-52(37(31)54)39(55)56-40(2,3)4/h7-9,12-13,20,22-24H,6,14-19,21,25H2,1-5H3,(H,47,53)(H2,45,46,48).
What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[2-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]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-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 770.86 g/mol, XLogP of 5.74, 7 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-[2-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118451887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).