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

C23H28FN7O — CID 166625840

IUPAC1-[4-[5-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H28FN7O/c1-2-19(32)30-14-12-29(13-15-30)10-4-3-5-11-31-23-20(22(25)26-16-27-23)21(28-31)17-6-8-18(24)9-7-17/h2,6-9,16H,1,3-5,10-15H2,(H2,25,26,27)
InChIKeyGOOHQQKXWCOUPK-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.72
Rot. Bonds8

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

1-[4-[5-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166625840) has the molecular formula C23H28FN7O and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-(4-fluorophenyl)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-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166625840
Molecular FormulaC23H28FN7O
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name1-[4-[5-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H28FN7O/c1-2-19(32)30-14-12-29(13-15-30)10-4-3-5-11-31-23-20(22(25)26-16-27-23)21(28-31)17-6-8-18(24)9-7-17/h2,6-9,16H,1,3-5,10-15H2,(H2,25,26,27)
InChIKeyGOOHQQKXWCOUPK-UHFFFAOYSA-N
XLogP2.72
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)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-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one (CID 166625840) is 1-[4-[5-[4-amino-3-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(F)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GOOHQQKXWCOUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O/c1-2-19(32)30-14-12-29(13-15-30)10-4-3-5-11-31-23-20(22(25)26-16-27-23)21(28-31)17-6-8-18(24)9-7-17/h2,6-9,16H,1,3-5,10-15H2,(H2,25,26,27).
What are the key properties of 1-[4-[5-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 437.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166625840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).