1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H19ClFN7O — CID 122695191

IUPAC1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3F)nc1)nn2C1CCCN(Cl)C1
InChIInChI=1S/C21H19ClFN7O/c22-29-9-3-4-14(11-29)30-21-18(20(24)26-12-27-21)19(28-30)13-7-8-17(25-10-13)31-16-6-2-1-5-15(16)23/h1-2,5-8,10,12,14H,3-4,9,11H2,(H2,24,26,27)
InChIKeyWADSVBLUBAZAIT-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.19
Rot. Bonds4

About 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122695191) has the molecular formula C21H19ClFN7O and a molecular weight of 439.88 g/mol. Its IUPAC name is 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122695191
Molecular FormulaC21H19ClFN7O
Molecular Weight439.88 g/mol
Exact Mass439.13
IUPAC Name1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3F)nc1)nn2C1CCCN(Cl)C1
InChIInChI=1S/C21H19ClFN7O/c22-29-9-3-4-14(11-29)30-21-18(20(24)26-12-27-21)19(28-30)13-7-8-17(25-10-13)31-16-6-2-1-5-15(16)23/h1-2,5-8,10,12,14H,3-4,9,11H2,(H2,24,26,27)
InChIKeyWADSVBLUBAZAIT-UHFFFAOYSA-N
XLogP4.19
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 175373048
3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162434024
1-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193
1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134531728
3-(6-methoxy-3-pyridinyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514262
[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
CID 155003489
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 155003485
3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 71015917
(E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide
CID 71015179
3-(4-phenoxyphenyl)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167362318
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
2-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enenitrile
CID 175242784

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 122695191) is 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3F)nc1)nn2C1CCCN(Cl)C1.
What is the InChIKey of 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WADSVBLUBAZAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O/c22-29-9-3-4-14(11-29)30-21-18(20(24)26-12-27-21)19(28-30)13-7-8-17(25-10-13)31-16-6-2-1-5-15(16)23/h1-2,5-8,10,12,14H,3-4,9,11H2,(H2,24,26,27).
What are the key properties of 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 439.88 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122695191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).