1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium

C13H15N6OY- — CID 140831326

IUPAC1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium
SMILESC=CC(=O)N1CCC[C@@H](n2n[c-]c3c(N)ncnc32)C1.[Y]
InChIInChI=1S/C13H15N6O.Y/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13;/h2,8-9H,1,3-5,7H2,(H2,14,15,16);/q-1;/t9-;/m1./s1
InChIKeyJVWGUWNAHCZSBR-SBSPUUFOSA-N
MW360.21 g/mol
LogP0.56
Rot. Bonds2

About 1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium

1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium (PubChem CID 140831326) has the molecular formula C13H15N6OY- and a molecular weight of 360.21 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium.

Molecular Properties

Compound Name1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium
PubChem CID140831326
Molecular FormulaC13H15N6OY-
Molecular Weight360.21 g/mol
Exact Mass360.04
IUPAC Name1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium
SMILESC=CC(=O)N1CCC[C@@H](n2n[c-]c3c(N)ncnc32)C1.[Y]
InChIInChI=1S/C13H15N6O.Y/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13;/h2,8-9H,1,3-5,7H2,(H2,14,15,16);/q-1;/t9-;/m1./s1
InChIKeyJVWGUWNAHCZSBR-SBSPUUFOSA-N
XLogP0.56
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium?
The IUPAC name of 1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium (CID 140831326) is 1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium.
What is the SMILES notation for 1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium?
The canonical SMILES for 1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium is C=CC(=O)N1CCC[C@@H](n2n[c-]c3c(N)ncnc32)C1.[Y].
What is the InChIKey of 1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium?
The InChIKey is JVWGUWNAHCZSBR-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H15N6O.Y/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13;/h2,8-9H,1,3-5,7H2,(H2,14,15,16);/q-1;/t9-;/m1./s1.
What are the key properties of 1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium?
1-[(3R)-3-(4-amino-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium has a molecular weight of 360.21 g/mol, XLogP of 0.56, 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-3H-pyrazolo[3,4-d]pyrimidin-3-id-1-yl)piperidin-1-yl]prop-2-en-1-one;yttrium is sourced from PubChem (CID 140831326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).