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

C22H22N6O — CID 141496811

IUPAC1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C#CCc3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H22N6O/c1-2-19(29)27-13-7-11-17(14-27)28-22-20(21(23)24-15-25-22)18(26-28)12-6-10-16-8-4-3-5-9-16/h2-5,8-9,15,17H,1,7,10-11,13-14H2,(H2,23,24,25)/t17-/m1/s1
InChIKeyBCBFEVHJOBKALV-QGZVFWFLSA-N
MW386.46 g/mol
LogP2.35
Rot. Bonds3

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

1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 141496811) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID141496811
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C#CCc3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H22N6O/c1-2-19(29)27-13-7-11-17(14-27)28-22-20(21(23)24-15-25-22)18(26-28)12-6-10-16-8-4-3-5-9-16/h2-5,8-9,15,17H,1,7,10-11,13-14H2,(H2,23,24,25)/t17-/m1/s1
InChIKeyBCBFEVHJOBKALV-QGZVFWFLSA-N
XLogP2.35
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)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-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 141496811) is 1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)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-(3-phenylprop-1-ynyl)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-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(C#CCc3ccccc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BCBFEVHJOBKALV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22N6O/c1-2-19(29)27-13-7-11-17(14-27)28-22-20(21(23)24-15-25-22)18(26-28)12-6-10-16-8-4-3-5-9-16/h2-5,8-9,15,17H,1,7,10-11,13-14H2,(H2,23,24,25)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 386.46 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(3-phenylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 141496811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).