1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one

C24H31N7O3 — CID 166633183

IUPAC1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H31N7O3/c1-4-20(32)30-11-9-29(10-12-30)7-5-6-8-31-24-21(23(25)26-16-27-24)22(28-31)17-13-18(33-2)15-19(14-17)34-3/h4,13-16H,1,5-12H2,2-3H3,(H2,25,26,27)
InChIKeyPRQXFOSXTOETEQ-UHFFFAOYSA-N
MW465.56 g/mol
LogP2.20
Rot. Bonds9

About 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166633183) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166633183
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H31N7O3/c1-4-20(32)30-11-9-29(10-12-30)7-5-6-8-31-24-21(23(25)26-16-27-24)22(28-31)17-13-18(33-2)15-19(14-17)34-3/h4,13-16H,1,5-12H2,2-3H3,(H2,25,26,27)
InChIKeyPRQXFOSXTOETEQ-UHFFFAOYSA-N
XLogP2.20
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one (CID 166633183) is 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PRQXFOSXTOETEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-4-20(32)30-11-9-29(10-12-30)7-5-6-8-31-24-21(23(25)26-16-27-24)22(28-31)17-13-18(33-2)15-19(14-17)34-3/h4,13-16H,1,5-12H2,2-3H3,(H2,25,26,27).
What are the key properties of 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 465.56 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166633183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).