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

C31H35N7O2 — CID 137457570

IUPACethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(CCN4CCCCC4)c4ncccc34)nc12
InChIInChI=1S/C31H35N7O2/c1-3-40-31(39)25-20-33-38-28(35(2)21-23-11-6-4-7-12-23)19-27(34-30(25)38)26-22-37(29-24(26)13-10-14-32-29)18-17-36-15-8-5-9-16-36/h4,6-7,10-14,19-20,22H,3,5,8-9,15-18,21H2,1-2H3
InChIKeyBKLSDSKDFZDTQV-UHFFFAOYSA-N
MW537.67 g/mol
LogP5.05
Rot. Bonds9

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

ethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137457570) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137457570
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Nameethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(CCN4CCCCC4)c4ncccc34)nc12
InChIInChI=1S/C31H35N7O2/c1-3-40-31(39)25-20-33-38-28(35(2)21-23-11-6-4-7-12-23)19-27(34-30(25)38)26-22-37(29-24(26)13-10-14-32-29)18-17-36-15-8-5-9-16-36/h4,6-7,10-14,19-20,22H,3,5,8-9,15-18,21H2,1-2H3
InChIKeyBKLSDSKDFZDTQV-UHFFFAOYSA-N
XLogP5.05
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137457570) is ethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)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-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(CCN4CCCCC4)c4ncccc34)nc12.
What is the InChIKey of ethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is BKLSDSKDFZDTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-3-40-31(39)25-20-33-38-28(35(2)21-23-11-6-4-7-12-23)19-27(34-30(25)38)26-22-37(29-24(26)13-10-14-32-29)18-17-36-15-8-5-9-16-36/h4,6-7,10-14,19-20,22H,3,5,8-9,15-18,21H2,1-2H3.
What are the key properties of ethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[benzyl(methyl)amino]-5-[1-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 537.67 g/mol, XLogP of 5.05, 9 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-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137457570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).