1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C24H21F2N7O2 — CID 139465170

IUPAC1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4c(F)cccc4F)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H21F2N7O2/c1-2-19(34)32-10-4-5-15(12-32)33-24-20(23(27)29-13-30-24)21(31-33)14-8-9-18(28-11-14)35-22-16(25)6-3-7-17(22)26/h2-3,6-9,11,13,15H,1,4-5,10,12H2,(H2,27,29,30)/t15-/m1/s1
InChIKeyAHABTKYKORXURL-OAHLLOKOSA-N
MW477.48 g/mol
LogP3.89
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 139465170) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID139465170
Molecular FormulaC24H21F2N7O2
Molecular Weight477.48 g/mol
Exact Mass477.17
IUPAC Name1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4c(F)cccc4F)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H21F2N7O2/c1-2-19(34)32-10-4-5-15(12-32)33-24-20(23(27)29-13-30-24)21(31-33)14-8-9-18(28-11-14)35-22-16(25)6-3-7-17(22)26/h2-3,6-9,11,13,15H,1,4-5,10,12H2,(H2,27,29,30)/t15-/m1/s1
InChIKeyAHABTKYKORXURL-OAHLLOKOSA-N
XLogP3.89
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 139465170) is 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4c(F)cccc4F)nc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AHABTKYKORXURL-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-2-19(34)32-10-4-5-15(12-32)33-24-20(23(27)29-13-30-24)21(31-33)14-8-9-18(28-11-14)35-22-16(25)6-3-7-17(22)26/h2-3,6-9,11,13,15H,1,4-5,10,12H2,(H2,27,29,30)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 477.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).