1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one

C24H21N7O2 — CID 134531691

IUPAC1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H21N7O2/c1-2-6-20(32)30-12-11-17(14-30)31-24-21(23(25)27-15-28-24)22(29-31)16-9-10-19(26-13-16)33-18-7-4-3-5-8-18/h3-5,7-10,13,15,17H,11-12,14H2,1H3,(H2,25,27,28)/t17-/m1/s1
InChIKeyPVBZMMNUHUIQPA-QGZVFWFLSA-N
MW439.48 g/mol
LogP3.06
Rot. Bonds4

About 1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 134531691) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID134531691
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H21N7O2/c1-2-6-20(32)30-12-11-17(14-30)31-24-21(23(25)27-15-28-24)22(29-31)16-9-10-19(26-13-16)33-18-7-4-3-5-8-18/h3-5,7-10,13,15,17H,11-12,14H2,1H3,(H2,25,27,28)/t17-/m1/s1
InChIKeyPVBZMMNUHUIQPA-QGZVFWFLSA-N
XLogP3.06
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 134531691) is 1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is PVBZMMNUHUIQPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-2-6-20(32)30-12-11-17(14-30)31-24-21(23(25)27-15-28-24)22(29-31)16-9-10-19(26-13-16)33-18-7-4-3-5-8-18/h3-5,7-10,13,15,17H,11-12,14H2,1H3,(H2,25,27,28)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 439.48 g/mol, XLogP of 3.06, 4 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-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134531691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).