ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C35H34N6O4 — CID 146560111

IUPACethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12
InChIInChI=1S/C35H34N6O4/c1-5-44-33(42)27-20-37-41-30(39(21-24-13-8-6-9-14-24)22-25-15-10-7-11-16-25)19-29(38-32(27)41)28-23-40(34(43)45-35(2,3)4)31-26(28)17-12-18-36-31/h6-20,23H,5,21-22H2,1-4H3
InChIKeyGGEPMRDEVQLIDL-UHFFFAOYSA-N
MW602.70 g/mol
LogP6.91
Rot. Bonds8

About ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146560111) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID146560111
Molecular FormulaC35H34N6O4
Molecular Weight602.70 g/mol
Exact Mass602.26
IUPAC Nameethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12
InChIInChI=1S/C35H34N6O4/c1-5-44-33(42)27-20-37-41-30(39(21-24-13-8-6-9-14-24)22-25-15-10-7-11-16-25)19-29(38-32(27)41)28-23-40(34(43)45-35(2,3)4)31-26(28)17-12-18-36-31/h6-20,23H,5,21-22H2,1-4H3
InChIKeyGGEPMRDEVQLIDL-UHFFFAOYSA-N
XLogP6.91
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146560111) is ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12.
What is the InChIKey of ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is GGEPMRDEVQLIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O4/c1-5-44-33(42)27-20-37-41-30(39(21-24-13-8-6-9-14-24)22-25-15-10-7-11-16-25)19-29(38-32(27)41)28-23-40(34(43)45-35(2,3)4)31-26(28)17-12-18-36-31/h6-20,23H,5,21-22H2,1-4H3.
What are the key properties of ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 602.70 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(dibenzylamino)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146560111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).