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

C40H42F3N9O5 — CID 118452082

IUPACtert-butyl 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(C(=O)c2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C40H42F3N9O5/c1-6-50-14-16-51(17-15-50)34(53)26-19-27(40(41,42)43)21-29(20-26)47-37(55)46-28-9-7-8-24(18-28)10-11-25-23-45-36(44)48-33(25)32-22-30-31(49(32)5)12-13-52(35(30)54)38(56)57-39(2,3)4/h7-9,18-23H,6,12-17H2,1-5H3,(H2,44,45,48)(H2,46,47,55)
InChIKeyJCPOFURGRPFERE-UHFFFAOYSA-N
MW785.83 g/mol
LogP5.84
Rot. Bonds5

About tert-butyl 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]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-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118452082) has the molecular formula C40H42F3N9O5 and a molecular weight of 785.83 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]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-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID118452082
Molecular FormulaC40H42F3N9O5
Molecular Weight785.83 g/mol
Exact Mass785.33
IUPAC Nametert-butyl 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(C(=O)c2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C40H42F3N9O5/c1-6-50-14-16-51(17-15-50)34(53)26-19-27(40(41,42)43)21-29(20-26)47-37(55)46-28-9-7-8-24(18-28)10-11-25-23-45-36(44)48-33(25)32-22-30-31(49(32)5)12-13-52(35(30)54)38(56)57-39(2,3)4/h7-9,18-23H,6,12-17H2,1-5H3,(H2,44,45,48)(H2,46,47,55)
InChIKeyJCPOFURGRPFERE-UHFFFAOYSA-N
XLogP5.84
TPSA168.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.83
LogP ≤ 55.84
H-Bond Donors ≤ 53
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-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]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-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]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-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118452082) is tert-butyl 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]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-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]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-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(C(=O)c2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is JCPOFURGRPFERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N9O5/c1-6-50-14-16-51(17-15-50)34(53)26-19-27(40(41,42)43)21-29(20-26)47-37(55)46-28-9-7-8-24(18-28)10-11-25-23-45-36(44)48-33(25)32-22-30-31(49(32)5)12-13-52(35(30)54)38(56)57-39(2,3)4/h7-9,18-23H,6,12-17H2,1-5H3,(H2,44,45,48)(H2,46,47,55).
What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]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-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 785.83 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 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-[[3-(4-ethylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118452082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).