N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide

C28H33N7O2 — CID 53196577

IUPACN-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
SMILESCCCCOc1ccc(CNC(=O)Cn2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1
InChIInChI=1S/C28H33N7O2/c1-2-3-17-37-24-11-9-22(10-12-24)18-29-26(36)20-35-28-25(19-32-35)27(30-21-31-28)34-15-13-33(14-16-34)23-7-5-4-6-8-23/h4-12,19,21H,2-3,13-18,20H2,1H3,(H,29,36)
InChIKeyRFCBHSOESPVFTB-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.65
Rot. Bonds10

About N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide

N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide (PubChem CID 53196577) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
PubChem CID53196577
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC NameN-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
SMILESCCCCOc1ccc(CNC(=O)Cn2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1
InChIInChI=1S/C28H33N7O2/c1-2-3-17-37-24-11-9-22(10-12-24)18-29-26(36)20-35-28-25(19-32-35)27(30-21-31-28)34-15-13-33(14-16-34)23-7-5-4-6-8-23/h4-12,19,21H,2-3,13-18,20H2,1H3,(H,29,36)
InChIKeyRFCBHSOESPVFTB-UHFFFAOYSA-N
XLogP3.65
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196550
N-[(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196338
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 18150374
N-[(2-chlorophenyl)methyl]-2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196233
2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 53196459
N-(2-methoxyethyl)-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196333
2-phenoxy-N-[2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42099773
N-(2-ethoxyphenyl)-2-(4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196400
4-[1-(2-phenoxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 1098828
N-(2-methylphenyl)-2-(4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196384
N-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196444
N-(2-methoxyphenyl)-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196730

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide (CID 53196577) is N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide is CCCCOc1ccc(CNC(=O)Cn2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is RFCBHSOESPVFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-2-3-17-37-24-11-9-22(10-12-24)18-29-26(36)20-35-28-25(19-32-35)27(30-21-31-28)34-15-13-33(14-16-34)23-7-5-4-6-8-23/h4-12,19,21H,2-3,13-18,20H2,1H3,(H,29,36).
What are the key properties of N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide?
N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 499.62 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-2-[4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 53196577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).