ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C35H34N6O4 — CID 146560110

IUPACethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n([C@H]5COC[C@@H]5OC)cccc3-4)nc12
InChIInChI=1S/C35H34N6O4/c1-3-45-35(42)28-19-37-41-32(39(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-29(38-34(28)41)27-18-36-33-26(27)15-10-16-40(33)30-22-44-23-31(30)43-2/h4-19,30-31H,3,20-23H2,1-2H3/t30-,31-/m0/s1
InChIKeyCKKLKCMXVAXXKZ-CONSDPRKSA-N
MW602.70 g/mol
LogP5.67
Rot. Bonds10

About ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146560110) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID146560110
Molecular FormulaC35H34N6O4
Molecular Weight602.70 g/mol
Exact Mass602.26
IUPAC Nameethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n([C@H]5COC[C@@H]5OC)cccc3-4)nc12
InChIInChI=1S/C35H34N6O4/c1-3-45-35(42)28-19-37-41-32(39(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-29(38-34(28)41)27-18-36-33-26(27)15-10-16-40(33)30-22-44-23-31(30)43-2/h4-19,30-31H,3,20-23H2,1-2H3/t30-,31-/m0/s1
InChIKeyCKKLKCMXVAXXKZ-CONSDPRKSA-N
XLogP5.67
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]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-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146560110) is ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n([C@H]5COC[C@@H]5OC)cccc3-4)nc12.
What is the InChIKey of ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CKKLKCMXVAXXKZ-CONSDPRKSA-N. The full InChI is InChI=1S/C35H34N6O4/c1-3-45-35(42)28-19-37-41-32(39(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-29(38-34(28)41)27-18-36-33-26(27)15-10-16-40(33)30-22-44-23-31(30)43-2/h4-19,30-31H,3,20-23H2,1-2H3/t30-,31-/m0/s1.
What are the key properties of ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]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 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(dibenzylamino)-5-[7-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146560110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).