tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate

C27H29N5O4 — CID 138628780

IUPACtert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C27H29N5O4/c1-27(2,3)36-26(34)31-14-13-17(15-31)21-16-32(23-22(21)25(33)30-29-24(23)28)18-9-11-20(12-10-18)35-19-7-5-4-6-8-19/h4-12,16-17H,13-15H2,1-3H3,(H2,28,29)(H,30,33)
InChIKeyYLPJXZFJZWMEIV-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 138628780) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate
PubChem CID138628780
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Nametert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c23)C1
InChIInChI=1S/C27H29N5O4/c1-27(2,3)36-26(34)31-14-13-17(15-31)21-16-32(23-22(21)25(33)30-29-24(23)28)18-9-11-20(12-10-18)35-19-7-5-4-6-8-19/h4-12,16-17H,13-15H2,1-3H3,(H2,28,29)(H,30,33)
InChIKeyYLPJXZFJZWMEIV-UHFFFAOYSA-N
XLogP4.81
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628789
7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2,6-difluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628773
7-amino-1-[4-(3-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628849
7-amino-3-[1-[(E)-3-(azetidin-2-yl)prop-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628716
7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628676
7-amino-3-[1-[(E)-3-(1-ethylazetidin-2-yl)prop-2-enoyl]pyrrolidin-3-yl]-1-[4-(2-fluorophenoxy)phenyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628680
7-amino-1-[4-(2,5-difluorophenoxy)phenyl]-3-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628838
7-amino-1-[4-(2-fluorophenoxy)phenyl]-3-[(3S)-1-[(E)-3-[(2R)-1-methylazetidin-2-yl]prop-2-enoyl]piperidin-3-yl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628702
tert-butyl (3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidine-1-carboxylate
CID 175992030
tert-butyl 3-(2-methyl-5-oxo-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 170985066
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164808910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate (CID 138628780) is tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c23)C1.
What is the InChIKey of tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is YLPJXZFJZWMEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-27(2,3)36-26(34)31-14-13-17(15-31)21-16-32(23-22(21)25(33)30-29-24(23)28)18-9-11-20(12-10-18)35-19-7-5-4-6-8-19/h4-12,16-17H,13-15H2,1-3H3,(H2,28,29)(H,30,33).
What are the key properties of tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138628780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).