[7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate

C24H33N7O4 — CID 175174815

IUPAC[7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate
SMILESCCCCOc1nc(N)c2c(n1)c(Cc1ccc(CN3CCC(N)CC3)cc1OC)nn2OC=O
InChIInChI=1S/C24H33N7O4/c1-3-4-11-34-24-27-21-19(29-31(35-15-32)22(21)23(26)28-24)13-17-6-5-16(12-20(17)33-2)14-30-9-7-18(25)8-10-30/h5-6,12,15,18H,3-4,7-11,13-14,25H2,1-2H3,(H2,26,27,28)
InChIKeyBMCKZAVKFHRTGJ-UHFFFAOYSA-N
MW483.57 g/mol
LogP1.69
Rot. Bonds11

About [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate

[7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate (PubChem CID 175174815) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate.

Molecular Properties

Compound Name[7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate
PubChem CID175174815
Molecular FormulaC24H33N7O4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Name[7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate
SMILESCCCCOc1nc(N)c2c(n1)c(Cc1ccc(CN3CCC(N)CC3)cc1OC)nn2OC=O
InChIInChI=1S/C24H33N7O4/c1-3-4-11-34-24-27-21-19(29-31(35-15-32)22(21)23(26)28-24)13-17-6-5-16(12-20(17)33-2)14-30-9-7-18(25)8-10-30/h5-6,12,15,18H,3-4,7-11,13-14,25H2,1-2H3,(H2,26,27,28)
InChIKeyBMCKZAVKFHRTGJ-UHFFFAOYSA-N
XLogP1.69
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate
CID 175594964
(2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone
CID 162353687
5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 162353727
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
CID 130194496
1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-amine
CID 68821598
1-[(2-butoxyphenyl)methyl]piperidin-4-amine
CID 39257236
2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
CID 170741806
2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
CID 58234612
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 146187717
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 106785254

Frequently Asked Questions

What is the IUPAC name of [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate?
The IUPAC name of [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate (CID 175174815) is [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate.
What is the SMILES notation for [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate?
The canonical SMILES for [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate is CCCCOc1nc(N)c2c(n1)c(Cc1ccc(CN3CCC(N)CC3)cc1OC)nn2OC=O.
What is the InChIKey of [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate?
The InChIKey is BMCKZAVKFHRTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-3-4-11-34-24-27-21-19(29-31(35-15-32)22(21)23(26)28-24)13-17-6-5-16(12-20(17)33-2)14-30-9-7-18(25)8-10-30/h5-6,12,15,18H,3-4,7-11,13-14,25H2,1-2H3,(H2,26,27,28).
What are the key properties of [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate?
[7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate has a molecular weight of 483.57 g/mol, XLogP of 1.69, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate is sourced from PubChem (CID 175174815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).