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

C23H19F2N7O2 — CID 134531656

IUPAC1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)cccc4F)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H19F2N7O2/c1-2-18(33)31-9-8-14(11-31)32-23-19(22(26)28-12-29-23)20(30-32)13-6-7-17(27-10-13)34-21-15(24)4-3-5-16(21)25/h2-7,10,12,14H,1,8-9,11H2,(H2,26,28,29)/t14-/m1/s1
InChIKeyVRKXVVXILQFDNO-CQSZACIVSA-N
MW463.45 g/mol
LogP3.50
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134531656) has the molecular formula C23H19F2N7O2 and a molecular weight of 463.45 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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID134531656
Molecular FormulaC23H19F2N7O2
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4c(F)cccc4F)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H19F2N7O2/c1-2-18(33)31-9-8-14(11-31)32-23-19(22(26)28-12-29-23)20(30-32)13-6-7-17(27-10-13)34-21-15(24)4-3-5-16(21)25/h2-7,10,12,14H,1,8-9,11H2,(H2,26,28,29)/t14-/m1/s1
InChIKeyVRKXVVXILQFDNO-CQSZACIVSA-N
XLogP3.50
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.50
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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one (CID 134531656) is 1-[(3R)-3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[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]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VRKXVVXILQFDNO-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19F2N7O2/c1-2-18(33)31-9-8-14(11-31)32-23-19(22(26)28-12-29-23)20(30-32)13-6-7-17(27-10-13)34-21-15(24)4-3-5-16(21)25/h2-7,10,12,14H,1,8-9,11H2,(H2,26,28,29)/t14-/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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 463.45 g/mol, XLogP of 3.50, 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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134531656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).