methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate

C23H27N5O4 — CID 153351983

IUPACmethyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(OCC2CCO2)nc2c1cnn2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H27N5O4/c1-30-22(29)20-19-12-24-28(21(19)26-23(25-20)32-15-18-8-11-31-18)14-17-6-4-16(5-7-17)13-27-9-2-3-10-27/h4-7,12,18H,2-3,8-11,13-15H2,1H3
InChIKeyDKKQEESCKHVNCT-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.42
Rot. Bonds8

About methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate

methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 153351983) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID153351983
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Namemethyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(OCC2CCO2)nc2c1cnn2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H27N5O4/c1-30-22(29)20-19-12-24-28(21(19)26-23(25-20)32-15-18-8-11-31-18)14-17-6-4-16(5-7-17)13-27-9-2-3-10-27/h4-7,12,18H,2-3,8-11,13-15H2,1H3
InChIKeyDKKQEESCKHVNCT-UHFFFAOYSA-N
XLogP2.42
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 153351983) is methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate is COC(=O)c1nc(OCC2CCO2)nc2c1cnn2Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is DKKQEESCKHVNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-30-22(29)20-19-12-24-28(21(19)26-23(25-20)32-15-18-8-11-31-18)14-17-6-4-16(5-7-17)13-27-9-2-3-10-27/h4-7,12,18H,2-3,8-11,13-15H2,1H3.
What are the key properties of methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate?
methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 153351983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).