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

C22H19FN8O2 — CID 121472012

IUPAC1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ncccn4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C22H19FN8O2/c1-2-17(32)30-9-6-13(11-30)31-21-18(20(24)27-12-28-21)19(29-31)15-5-4-14(10-16(15)23)33-22-25-7-3-8-26-22/h2-5,7-8,10,12-13H,1,6,9,11H2,(H2,24,27,28)/t13-/m1/s1
InChIKeyAWMHCJOHTQSFEM-CYBMUJFWSA-N
MW446.45 g/mol
LogP2.76
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 121472012) has the molecular formula C22H19FN8O2 and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID121472012
Molecular FormulaC22H19FN8O2
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ncccn4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C22H19FN8O2/c1-2-17(32)30-9-6-13(11-30)31-21-18(20(24)27-12-28-21)19(29-31)15-5-4-14(10-16(15)23)33-22-25-7-3-8-26-22/h2-5,7-8,10,12-13H,1,6,9,11H2,(H2,24,27,28)/t13-/m1/s1
InChIKeyAWMHCJOHTQSFEM-CYBMUJFWSA-N
XLogP2.76
TPSA124.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-fluoro-4-pyrimidin-2-yloxyphenyl)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-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 121472012) is 1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)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-(2-fluoro-4-pyrimidin-2-yloxyphenyl)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-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ncccn4)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is AWMHCJOHTQSFEM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19FN8O2/c1-2-17(32)30-9-6-13(11-30)31-21-18(20(24)27-12-28-21)19(29-31)15-5-4-14(10-16(15)23)33-22-25-7-3-8-26-22/h2-5,7-8,10,12-13H,1,6,9,11H2,(H2,24,27,28)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 446.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(2-fluoro-4-pyrimidin-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121472012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).