ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C24H27N5O5 — CID 155114570

IUPACethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(-n3ccc4ccc(CO)cc43)nc12
InChIInChI=1S/C24H27N5O5/c1-6-33-22(31)17-13-25-29-20(27(5)23(32)34-24(2,3)4)12-19(26-21(17)29)28-10-9-16-8-7-15(14-30)11-18(16)28/h7-13,30H,6,14H2,1-5H3
InChIKeyDZMQNMFLHMMZDG-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.71
Rot. Bonds5

About ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 155114570) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID155114570
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Nameethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(-n3ccc4ccc(CO)cc43)nc12
InChIInChI=1S/C24H27N5O5/c1-6-33-22(31)17-13-25-29-20(27(5)23(32)34-24(2,3)4)12-19(26-21(17)29)28-10-9-16-8-7-15(14-30)11-18(16)28/h7-13,30H,6,14H2,1-5H3
InChIKeyDZMQNMFLHMMZDG-UHFFFAOYSA-N
XLogP3.71
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 155114570) is ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(-n3ccc4ccc(CO)cc43)nc12.
What is the InChIKey of ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is DZMQNMFLHMMZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-6-33-22(31)17-13-25-29-20(27(5)23(32)34-24(2,3)4)12-19(26-21(17)29)28-10-9-16-8-7-15(14-30)11-18(16)28/h7-13,30H,6,14H2,1-5H3.
What are the key properties of ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-(hydroxymethyl)indol-1-yl]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 155114570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).