(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone

C24H24N6O2 — CID 58223321

IUPAC1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChIInChI=1S/C24H24N6O2/c1-16(31)29-13-5-6-18(14-29)30-24-21(23(25)26-15-27-24)22(28-30)17-9-11-20(12-10-17)32-19-7-3-2-4-8-19/h2-4,7-12,15,18H,5-6,13-14H2,1H3,(H2,25,26,27)/t18-/m1/s1
InChIKeyUGQZHVLBHJPPMY-GOSISDBHSA-N
MW428.50 g/mol
LogP3.00
Rot. Bonds4

About (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone

(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone (PubChem CID 58223321) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone
PubChem CID58223321
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChIInChI=1S/C24H24N6O2/c1-16(31)29-13-5-6-18(14-29)30-24-21(23(25)26-15-27-24)22(28-30)17-9-11-20(12-10-17)32-19-7-3-2-4-8-19/h2-4,7-12,15,18H,5-6,13-14H2,1H3,(H2,25,26,27)/t18-/m1/s1
InChIKeyUGQZHVLBHJPPMY-GOSISDBHSA-N
XLogP3.00
TPSA99.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity636

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone?
The IUPAC name of (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone (CID 58223321) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone?
The canonical SMILES for (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone is CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.
What is the InChIKey of (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone?
The InChIKey is UGQZHVLBHJPPMY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16(31)29-13-5-6-18(14-29)30-24-21(23(25)26-15-27-24)22(28-30)17-9-11-20(12-10-17)32-19-7-3-2-4-8-19/h2-4,7-12,15,18H,5-6,13-14H2,1H3,(H2,25,26,27)/t18-/m1/s1.
What are the key properties of (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone?
(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone has a molecular weight of 428.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethanone is sourced from PubChem (CID 58223321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).