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

C29H29N7O3 — CID 146560955

IUPACethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC(=O)N(C)C4)c4ncccc34)nc12
InChIInChI=1S/C29H29N7O3/c1-4-39-29(38)22-15-31-36-25(33(2)16-19-9-6-5-7-10-19)14-24(32-28(22)36)23-18-35(20-13-26(37)34(3)17-20)27-21(23)11-8-12-30-27/h5-12,14-15,18,20H,4,13,16-17H2,1-3H3/t20-/m1/s1
InChIKeyHBCSMDLHJCKPPZ-HXUWFJFHSA-N
MW523.60 g/mol
LogP3.96
Rot. Bonds7

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

ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146560955) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID146560955
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Nameethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC(=O)N(C)C4)c4ncccc34)nc12
InChIInChI=1S/C29H29N7O3/c1-4-39-29(38)22-15-31-36-25(33(2)16-19-9-6-5-7-10-19)14-24(32-28(22)36)23-18-35(20-13-26(37)34(3)17-20)27-21(23)11-8-12-30-27/h5-12,14-15,18,20H,4,13,16-17H2,1-3H3/t20-/m1/s1
InChIKeyHBCSMDLHJCKPPZ-HXUWFJFHSA-N
XLogP3.96
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-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-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-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-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146560955) is ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-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-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-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-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC(=O)N(C)C4)c4ncccc34)nc12.
What is the InChIKey of ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HBCSMDLHJCKPPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-4-39-29(38)22-15-31-36-25(33(2)16-19-9-6-5-7-10-19)14-24(32-28(22)36)23-18-35(20-13-26(37)34(3)17-20)27-21(23)11-8-12-30-27/h5-12,14-15,18,20H,4,13,16-17H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 523.60 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146560955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).