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

C14H18N6O — CID 170252655

IUPAC1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2nc(C)c3c(N)ncnc32)C1
InChIInChI=1S/C14H18N6O/c1-3-11(21)19-6-4-5-10(7-19)20-14-12(9(2)18-20)13(15)16-8-17-14/h3,8,10H,1,4-7H2,2H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyLQWWDDXOEBWBLL-JTQLQIEISA-N
MW286.34 g/mol
LogP1.07
Rot. Bonds2

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

1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 170252655) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID170252655
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2nc(C)c3c(N)ncnc32)C1
InChIInChI=1S/C14H18N6O/c1-3-11(21)19-6-4-5-10(7-19)20-14-12(9(2)18-20)13(15)16-8-17-14/h3,8,10H,1,4-7H2,2H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyLQWWDDXOEBWBLL-JTQLQIEISA-N
XLogP1.07
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 135219177
1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175180602
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 71450151
1-[(3R)-3-[4-amino-3-(3-piperidin-1-ylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496714
1-[(3R)-3-[4-amino-3-(4-anilinophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 159753157
1-[3-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203482
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692395
N-[3-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]cyclopropanesulfonamide
CID 175019262
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide
CID 118401320

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one (CID 170252655) is 1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](n2nc(C)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LQWWDDXOEBWBLL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N6O/c1-3-11(21)19-6-4-5-10(7-19)20-14-12(9(2)18-20)13(15)16-8-17-14/h3,8,10H,1,4-7H2,2H3,(H2,15,16,17)/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 286.34 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170252655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).