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

C40H44F3N9O4 — CID 90140817

IUPACtert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2cc(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/C40H44F3N9O4/c1-6-50-14-16-51(17-15-50)24-26-18-28(40(41,42)43)21-30(20-26)47-37(54)46-29-9-7-8-25(19-29)10-11-27-23-45-36(44)48-34(27)33-22-31-32(49(33)5)12-13-52(35(31)53)38(55)56-39(2,3)4/h7-9,18-23H,6,12-17,24H2,1-5H3,(H2,44,45,48)(H2,46,47,54)
InChIKeyHDEXBVWVXJCJLE-UHFFFAOYSA-N
MW771.85 g/mol
LogP6.20
Rot. Bonds6

About tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-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-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 90140817) 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-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-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-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID90140817
Molecular FormulaC40H44F3N9O4
Molecular Weight771.85 g/mol
Exact Mass771.35
IUPAC Nametert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2cc(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/C40H44F3N9O4/c1-6-50-14-16-51(17-15-50)24-26-18-28(40(41,42)43)21-30(20-26)47-37(54)46-29-9-7-8-25(19-29)10-11-27-23-45-36(44)48-34(27)33-22-31-32(49(33)5)12-13-52(35(31)53)38(55)56-39(2,3)4/h7-9,18-23H,6,12-17,24H2,1-5H3,(H2,44,45,48)(H2,46,47,54)
InChIKeyHDEXBVWVXJCJLE-UHFFFAOYSA-N
XLogP6.20
TPSA150.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.85
LogP ≤ 56.20
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-ethylpiperazin-1-yl)methyl]-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-ethylpiperazin-1-yl)methyl]-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-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 90140817) is tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-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-ethylpiperazin-1-yl)methyl]-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-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(Cc2cc(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-ethylpiperazin-1-yl)methyl]-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 HDEXBVWVXJCJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N9O4/c1-6-50-14-16-51(17-15-50)24-26-18-28(40(41,42)43)21-30(20-26)47-37(54)46-29-9-7-8-25(19-29)10-11-27-23-45-36(44)48-34(27)33-22-31-32(49(33)5)12-13-52(35(31)53)38(55)56-39(2,3)4/h7-9,18-23H,6,12-17,24H2,1-5H3,(H2,44,45,48)(H2,46,47,54).
What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-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-ethylpiperazin-1-yl)methyl]-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 771.85 g/mol, XLogP of 6.20, 6 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-ethylpiperazin-1-yl)methyl]-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 90140817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).