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

C15H16N6O — CID 137349495

IUPAC1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC#Cc1nn([C@@H]2CCCN(C(=O)C=C)C2)c2ncnc(N)c12
InChIInChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1
InChIKeyXXFDMGXYEIKFNZ-SNVBAGLBSA-N
MW296.33 g/mol
LogP0.74
Rot. Bonds2

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

1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 137349495) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID137349495
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC#Cc1nn([C@@H]2CCCN(C(=O)C=C)C2)c2ncnc(N)c12
InChIInChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1
InChIKeyXXFDMGXYEIKFNZ-SNVBAGLBSA-N
XLogP0.74
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.74
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'}

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Related Compounds

1-[3-(4-Amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 118494221
(R)-1-(3-(4-amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
CID 118692362
1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137655678
1-[(3R)-3-[4-amino-3-(3-cyclopentylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137638445
1-[(3R)-3-[4-amino-3-(2-cyclopentylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137645107
1-[(3R)-3-(4-amino-3-cyclopropylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137662310
N-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 70707695
N-[1-[3-[1-(cyclopentylmethyl)-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]piperidin-4-yl]acetamide
CID 172439262
8-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70731533
1-butyl-4-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-piperazinone
CID 70757842
1-[4-[4-Amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 177647031
1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one
CID 126677465

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one (CID 137349495) is 1-[(3R)-3-(4-amino-3-ethynylpyrazolo[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-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one is C#Cc1nn([C@@H]2CCCN(C(=O)C=C)C2)c2ncnc(N)c12.
What is the InChIKey of 1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XXFDMGXYEIKFNZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 296.33 g/mol, XLogP of 0.74, 2 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-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137349495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).