[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate

C22H29N7O3 — CID 175594964

IUPAC[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate
SMILESCCCCOc1nc(N)c2c(n1)c(Cc1ccc(CN3CCNCC3)cc1)nn2OC=O
InChIInChI=1S/C22H29N7O3/c1-2-3-12-31-22-25-19-18(27-29(32-15-30)20(19)21(23)26-22)13-16-4-6-17(7-5-16)14-28-10-8-24-9-11-28/h4-7,15,24H,2-3,8-14H2,1H3,(H2,23,25,26)
InChIKeyFNDHRNLYLSZIHV-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.17
Rot. Bonds10

About [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate

[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate (PubChem CID 175594964) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate.

Molecular Properties

Compound Name[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate
PubChem CID175594964
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate
SMILESCCCCOc1nc(N)c2c(n1)c(Cc1ccc(CN3CCNCC3)cc1)nn2OC=O
InChIInChI=1S/C22H29N7O3/c1-2-3-12-31-22-25-19-18(27-29(32-15-30)20(19)21(23)26-22)13-16-4-6-17(7-5-16)14-28-10-8-24-9-11-28/h4-7,15,24H,2-3,8-14H2,1H3,(H2,23,25,26)
InChIKeyFNDHRNLYLSZIHV-UHFFFAOYSA-N
XLogP1.17
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate
CID 175174815
2-butoxy-7-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046314
2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
CID 130194496
1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
CID 162353730
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 146187717
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
CID 130447070
2-butoxy-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900052
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde
CID 174636411
6-methyl-3-pentyl-5-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 167157088
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 134382172
6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline
CID 165101084

Frequently Asked Questions

What is the IUPAC name of [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate?
The IUPAC name of [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate (CID 175594964) is [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate.
What is the SMILES notation for [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate?
The canonical SMILES for [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate is CCCCOc1nc(N)c2c(n1)c(Cc1ccc(CN3CCNCC3)cc1)nn2OC=O.
What is the InChIKey of [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate?
The InChIKey is FNDHRNLYLSZIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-2-3-12-31-22-25-19-18(27-29(32-15-30)20(19)21(23)26-22)13-16-4-6-17(7-5-16)14-28-10-8-24-9-11-28/h4-7,15,24H,2-3,8-14H2,1H3,(H2,23,25,26).
What are the key properties of [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate?
[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate has a molecular weight of 439.52 g/mol, XLogP of 1.17, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate is sourced from PubChem (CID 175594964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).