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

C24H29N7O3 — CID 166632522

IUPAC1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H29N7O3/c1-2-20(32)30-12-10-29(11-13-30)8-4-3-5-9-31-24-21(23(25)26-15-27-24)22(28-31)17-6-7-18-19(14-17)34-16-33-18/h2,6-7,14-15H,1,3-5,8-13,16H2,(H2,25,26,27)
InChIKeyAVMXRPQTEFBJNT-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.30
Rot. Bonds8

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

1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166632522) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166632522
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H29N7O3/c1-2-20(32)30-12-10-29(11-13-30)8-4-3-5-9-31-24-21(23(25)26-15-27-24)22(28-31)17-6-7-18-19(14-17)34-16-33-18/h2,6-7,14-15H,1,3-5,8-13,16H2,(H2,25,26,27)
InChIKeyAVMXRPQTEFBJNT-UHFFFAOYSA-N
XLogP2.30
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.30
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-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 166632522) is 1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AVMXRPQTEFBJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-2-20(32)30-12-10-29(11-13-30)8-4-3-5-9-31-24-21(23(25)26-15-27-24)22(28-31)17-6-7-18-19(14-17)34-16-33-18/h2,6-7,14-15H,1,3-5,8-13,16H2,(H2,25,26,27).
What are the key properties of 1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 463.54 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166632522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).