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

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

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Related Compounds

6-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 134561023
[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate
CID 175111264
2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
CID 147544626
decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
CID 147420907
6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146188039
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139540664
methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584677
tert-butyl N-[[4-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methyl]carbamate;ethane
CID 143698269
6-[(1R)-1-pyridin-4-ylbutoxy]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146188081
[4-[1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]morpholin-2-yl]methylcarbamic acid
CID 69197770
methyl 2-[4-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 71405548

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).