1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

C19H22N6O2 — CID 138753269

IUPAC1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
InChIKeyOMHARXNEFRLRTL-CYBMUJFWSA-N
MW366.43 g/mol
LogP2.35
Rot. Bonds3

About 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 138753269) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID138753269
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
InChIKeyOMHARXNEFRLRTL-CYBMUJFWSA-N
XLogP2.35
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one (CID 138753269) is 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is OMHARXNEFRLRTL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 366.43 g/mol, XLogP of 2.35, 3 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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 138753269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).