2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide

C23H31N7O2 — CID 147544626

IUPAC2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
SMILESCCCCOc1nc(NC(=O)CN)c2cnn(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C23H31N7O2/c1-2-3-12-32-23-27-21(26-20(31)13-24)19-14-25-30(22(19)28-23)16-18-8-6-17(7-9-18)15-29-10-4-5-11-29/h6-9,14H,2-5,10-13,15-16,24H2,1H3,(H,26,27,28,31)
InChIKeyFPOWWMYPHQUZLI-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.55
Rot. Bonds10

About 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide

2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 147544626) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID147544626
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
SMILESCCCCOc1nc(NC(=O)CN)c2cnn(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C23H31N7O2/c1-2-3-12-32-23-27-21(26-20(31)13-24)19-14-25-30(22(19)28-23)16-18-8-6-17(7-9-18)15-29-10-4-5-11-29/h6-9,14H,2-5,10-13,15-16,24H2,1H3,(H,26,27,28,31)
InChIKeyFPOWWMYPHQUZLI-UHFFFAOYSA-N
XLogP2.55
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
CID 147420907
[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate
CID 175111264
6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139540664
6-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 134561023
methyl 6-(oxetan-2-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 153351983
6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146188039
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 146187717
6-[(1R)-1-pyridin-4-ylbutoxy]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146188081
2-butoxy-6-methyl-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine
CID 174979065
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
tert-butyl N-[2-butoxy-8-[hydroxy-[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]carbamate
CID 157021665
1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146174239

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide (CID 147544626) is 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide is CCCCOc1nc(NC(=O)CN)c2cnn(Cc3ccc(CN4CCCC4)cc3)c2n1.
What is the InChIKey of 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is FPOWWMYPHQUZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-2-3-12-32-23-27-21(26-20(31)13-24)19-14-25-30(22(19)28-23)16-18-8-6-17(7-9-18)15-29-10-4-5-11-29/h6-9,14H,2-5,10-13,15-16,24H2,1H3,(H,26,27,28,31).
What are the key properties of 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide?
2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 437.55 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 147544626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).