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

C29H30N6O3 — CID 139373510

IUPACethyl 7-[benzyl(methyl)amino]-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOCC4)c4ncccc34)nc12
InChIInChI=1S/C29H30N6O3/c1-3-38-29(36)23-17-31-35-26(33(2)18-20-8-5-4-6-9-20)16-25(32-28(23)35)24-19-34(21-11-14-37-15-12-21)27-22(24)10-7-13-30-27/h4-10,13,16-17,19,21H,3,11-12,14-15,18H2,1-2H3
InChIKeyZVLDRMSRHXNFSD-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.91
Rot. Bonds7

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

ethyl 7-[benzyl(methyl)amino]-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 139373510) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[1-(oxan-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-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID139373510
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Nameethyl 7-[benzyl(methyl)amino]-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOCC4)c4ncccc34)nc12
InChIInChI=1S/C29H30N6O3/c1-3-38-29(36)23-17-31-35-26(33(2)18-20-8-5-4-6-9-20)16-25(32-28(23)35)24-19-34(21-11-14-37-15-12-21)27-22(24)10-7-13-30-27/h4-10,13,16-17,19,21H,3,11-12,14-15,18H2,1-2H3
InChIKeyZVLDRMSRHXNFSD-UHFFFAOYSA-N
XLogP4.91
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.91
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-(oxan-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-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 139373510) is ethyl 7-[benzyl(methyl)amino]-5-[1-(oxan-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-[1-(oxan-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-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOCC4)c4ncccc34)nc12.
What is the InChIKey of ethyl 7-[benzyl(methyl)amino]-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ZVLDRMSRHXNFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-3-38-29(36)23-17-31-35-26(33(2)18-20-8-5-4-6-9-20)16-25(32-28(23)35)24-19-34(21-11-14-37-15-12-21)27-22(24)10-7-13-30-27/h4-10,13,16-17,19,21H,3,11-12,14-15,18H2,1-2H3.
What are the key properties of ethyl 7-[benzyl(methyl)amino]-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[benzyl(methyl)amino]-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 4.91, 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-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 139373510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).