ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C29H30N6O4 — CID 146559363

IUPACethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5CCOC[C@@H]5O)cccc3-4)nc12
InChIInChI=1S/C29H30N6O4/c1-3-39-29(37)22-16-31-35-26(33(2)17-19-8-5-4-6-9-19)14-23(32-28(22)35)21-15-30-27-20(21)10-7-12-34(27)24-11-13-38-18-25(24)36/h4-10,12,14-16,24-25,36H,3,11,13,17-18H2,1-2H3/t24?,25-/m0/s1
InChIKeyAMFVONZNTHLGRV-BBMPLOMVSA-N
MW526.60 g/mol
LogP3.83
Rot. Bonds7

About ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146559363) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID146559363
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Nameethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5CCOC[C@@H]5O)cccc3-4)nc12
InChIInChI=1S/C29H30N6O4/c1-3-39-29(37)22-16-31-35-26(33(2)17-19-8-5-4-6-9-19)14-23(32-28(22)35)21-15-30-27-20(21)10-7-12-34(27)24-11-13-38-18-25(24)36/h4-10,12,14-16,24-25,36H,3,11,13,17-18H2,1-2H3/t24?,25-/m0/s1
InChIKeyAMFVONZNTHLGRV-BBMPLOMVSA-N
XLogP3.83
TPSA107.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146559363) is ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5CCOC[C@@H]5O)cccc3-4)nc12.
What is the InChIKey of ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is AMFVONZNTHLGRV-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-3-39-29(37)22-16-31-35-26(33(2)17-19-8-5-4-6-9-19)14-23(32-28(22)35)21-15-30-27-20(21)10-7-12-34(27)24-11-13-38-18-25(24)36/h4-10,12,14-16,24-25,36H,3,11,13,17-18H2,1-2H3/t24?,25-/m0/s1.
What are the key properties of ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146559363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).