1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C21H21FN6O — CID 175180602

IUPAC1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(C(=C)c3ccc(F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H21FN6O/c1-3-17(29)27-10-4-5-16(11-27)28-21-18(20(23)24-12-25-21)19(26-28)13(2)14-6-8-15(22)9-7-14/h3,6-9,12,16H,1-2,4-5,10-11H2,(H2,23,24,25)
InChIKeyMHACHTOCSVYVFQ-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.96
Rot. Bonds4

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

1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175180602) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID175180602
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(C(=C)c3ccc(F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H21FN6O/c1-3-17(29)27-10-4-5-16(11-27)28-21-18(20(23)24-12-25-21)19(26-28)13(2)14-6-8-15(22)9-7-14/h3,6-9,12,16H,1-2,4-5,10-11H2,(H2,23,24,25)
InChIKeyMHACHTOCSVYVFQ-UHFFFAOYSA-N
XLogP2.96
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 130276919
1-[3-[4-amino-3-[2-fluoro-4-(2-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
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1-[3-[4-amino-3-[3-(3-chloro-2-fluorophenoxy)prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175018855
[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 130277047
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1-[(3R)-3-[4-amino-3-(3-piperidin-1-ylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496714
1-[(3R)-3-[4-amino-3-[5-(3-fluorophenyl)thiophen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130342575
N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide
CID 175019262
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519833

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 175180602) is 1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(C(=C)c3ccc(F)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MHACHTOCSVYVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-3-17(29)27-10-4-5-16(11-27)28-21-18(20(23)24-12-25-21)19(26-28)13(2)14-6-8-15(22)9-7-14/h3,6-9,12,16H,1-2,4-5,10-11H2,(H2,23,24,25).
What are the key properties of 1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 392.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175180602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).