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

C40H44F3N9O4 — CID 90140781

IUPACtert-butyl 2-[2-amino-5-[2-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3cncc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H44F3N9O4/c1-6-50-13-15-51(16-14-50)24-28-9-10-29(19-31(28)40(41,42)43)47-34(53)18-26-17-25(21-45-22-26)7-8-27-23-46-37(44)48-35(27)33-20-30-32(49(33)5)11-12-52(36(30)54)38(55)56-39(2,3)4/h9-10,17,19-23H,6,11-16,18,24H2,1-5H3,(H,47,53)(H2,44,46,48)
InChIKeyWEDBYKDUPKSKLV-UHFFFAOYSA-N
MW771.85 g/mol
LogP5.13
Rot. Bonds7

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

tert-butyl 2-[2-amino-5-[2-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 90140781) has the molecular formula C40H44F3N9O4 and a molecular weight of 771.85 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]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-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID90140781
Molecular FormulaC40H44F3N9O4
Molecular Weight771.85 g/mol
Exact Mass771.35
IUPAC Nametert-butyl 2-[2-amino-5-[2-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3cncc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H44F3N9O4/c1-6-50-13-15-51(16-14-50)24-28-9-10-29(19-31(28)40(41,42)43)47-34(53)18-26-17-25(21-45-22-26)7-8-27-23-46-37(44)48-35(27)33-20-30-32(49(33)5)11-12-52(36(30)54)38(55)56-39(2,3)4/h9-10,17,19-23H,6,11-16,18,24H2,1-5H3,(H,47,53)(H2,44,46,48)
InChIKeyWEDBYKDUPKSKLV-UHFFFAOYSA-N
XLogP5.13
TPSA151.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.85
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-amino-5-[2-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]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-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]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-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 90140781) is tert-butyl 2-[2-amino-5-[2-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]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-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]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-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(Cc2ccc(NC(=O)Cc3cncc(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-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is WEDBYKDUPKSKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N9O4/c1-6-50-13-15-51(16-14-50)24-28-9-10-29(19-31(28)40(41,42)43)47-34(53)18-26-17-25(21-45-22-26)7-8-27-23-46-37(44)48-35(27)33-20-30-32(49(33)5)11-12-52(36(30)54)38(55)56-39(2,3)4/h9-10,17,19-23H,6,11-16,18,24H2,1-5H3,(H,47,53)(H2,44,46,48).
What are the key properties of tert-butyl 2-[2-amino-5-[2-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[2-amino-5-[2-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 771.85 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-[2-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-pyridinyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 90140781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).