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

C21H20N6O2 — CID 155553522

IUPAC1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H20N6O2/c1-2-18(28)26-11-10-15(13-26)27-21-19(20(22)23-14-24-21)17(25-27)9-6-12-29-16-7-4-3-5-8-16/h2-5,7-8,14-15H,1,10-13H2,(H2,22,23,24)/t15-/m1/s1
InChIKeyFEKRFTSBAJCETJ-OAHLLOKOSA-N
MW388.43 g/mol
LogP1.80
Rot. Bonds4

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

1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155553522) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155553522
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H20N6O2/c1-2-18(28)26-11-10-15(13-26)27-21-19(20(22)23-14-24-21)17(25-27)9-6-12-29-16-7-4-3-5-8-16/h2-5,7-8,14-15H,1,10-13H2,(H2,22,23,24)/t15-/m1/s1
InChIKeyFEKRFTSBAJCETJ-OAHLLOKOSA-N
XLogP1.80
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-(3-phenoxyprop-1-ynyl)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-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155553522) is 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)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-(3-phenoxyprop-1-ynyl)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-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(C#CCOc3ccccc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FEKRFTSBAJCETJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-2-18(28)26-11-10-15(13-26)27-21-19(20(22)23-14-24-21)17(25-27)9-6-12-29-16-7-4-3-5-8-16/h2-5,7-8,14-15H,1,10-13H2,(H2,22,23,24)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 388.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(3-phenoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155553522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).