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

C22H20ClFN6O2 — CID 175018855

IUPAC1-[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
SMILESC=CC(=O)N1CCCC(n2nc(C#CCOc3cccc(Cl)c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C22H20ClFN6O2/c1-2-18(31)29-10-4-6-14(12-29)30-22-19(21(25)26-13-27-22)16(28-30)8-5-11-32-17-9-3-7-15(23)20(17)24/h2-3,7,9,13-14H,1,4,6,10-12H2,(H2,25,26,27)
InChIKeyJFNDXVLNAFKEJJ-UHFFFAOYSA-N
MW454.89 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 175018855) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID175018855
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name1-[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
SMILESC=CC(=O)N1CCCC(n2nc(C#CCOc3cccc(Cl)c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C22H20ClFN6O2/c1-2-18(31)29-10-4-6-14(12-29)30-22-19(21(25)26-13-27-22)16(28-30)8-5-11-32-17-9-3-7-15(23)20(17)24/h2-3,7,9,13-14H,1,4,6,10-12H2,(H2,25,26,27)
InChIKeyJFNDXVLNAFKEJJ-UHFFFAOYSA-N
XLogP2.98
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[4-amino-3-(3-phenylmethoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496659
1-[(3R)-3-[4-amino-3-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496674
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-[3-[4-amino-3-[3-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]prop-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175022017
1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175142062
N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide
CID 175019262
1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175016674
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
1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496727
N-[3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-4-methoxybenzenesulfonamide
CID 141496664
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide
CID 141496692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCCC(n2nc(C#CCOc3cccc(Cl)c3F)c3c(N)ncnc32)C1.
What is the InChIKey of 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?
The InChIKey is JFNDXVLNAFKEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-2-18(31)29-10-4-6-14(12-29)30-22-19(21(25)26-13-27-22)16(28-30)8-5-11-32-17-9-3-7-15(23)20(17)24/h2-3,7,9,13-14H,1,4,6,10-12H2,(H2,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 454.89 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175018855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).