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

C20H22N6O2 — CID 71457316

IUPAC1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CO)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H22N6O2/c1-2-16(28)25-9-3-4-15(10-25)26-20-17(19(21)22-12-23-20)18(24-26)14-7-5-13(11-27)6-8-14/h2,5-8,12,15,27H,1,3-4,9-11H2,(H2,21,22,23)/t15-/m1/s1
InChIKeyHMBUZXHTJGPTCM-OAHLLOKOSA-N
MW378.44 g/mol
LogP1.92
Rot. Bonds4

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

1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 71457316) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID71457316
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CO)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H22N6O2/c1-2-16(28)25-9-3-4-15(10-25)26-20-17(19(21)22-12-23-20)18(24-26)14-7-5-13(11-27)6-8-14/h2,5-8,12,15,27H,1,3-4,9-11H2,(H2,21,22,23)/t15-/m1/s1
InChIKeyHMBUZXHTJGPTCM-OAHLLOKOSA-N
XLogP1.92
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-3-[4-(hydroxymethyl)phenyl]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-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 71457316) is 1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]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-[4-(hydroxymethyl)phenyl]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-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CO)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HMBUZXHTJGPTCM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-2-16(28)25-9-3-4-15(10-25)26-20-17(19(21)22-12-23-20)18(24-26)14-7-5-13(11-27)6-8-14/h2,5-8,12,15,27H,1,3-4,9-11H2,(H2,21,22,23)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 378.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71457316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).