1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

C29H34N8O2 — CID 122432655

IUPAC1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C29H34N8O2/c1-34-14-16-35(17-15-34)19-25(38)36-13-5-6-22(18-36)37-29-26(28(30)31-20-32-29)27(33-37)21-9-11-24(12-10-21)39-23-7-3-2-4-8-23/h2-4,7-12,20,22H,5-6,13-19H2,1H3,(H2,30,31,32)/t22-/m1/s1
InChIKeyRWIBTNFIXKBTEN-JOCHJYFZSA-N
MW526.65 g/mol
LogP3.28
Rot. Bonds6

About 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 122432655) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID122432655
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C29H34N8O2/c1-34-14-16-35(17-15-34)19-25(38)36-13-5-6-22(18-36)37-29-26(28(30)31-20-32-29)27(33-37)21-9-11-24(12-10-21)39-23-7-3-2-4-8-23/h2-4,7-12,20,22H,5-6,13-19H2,1H3,(H2,30,31,32)/t22-/m1/s1
InChIKeyRWIBTNFIXKBTEN-JOCHJYFZSA-N
XLogP3.28
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 122432655) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is RWIBTNFIXKBTEN-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-34-14-16-35(17-15-34)19-25(38)36-13-5-6-22(18-36)37-29-26(28(30)31-20-32-29)27(33-37)21-9-11-24(12-10-21)39-23-7-3-2-4-8-23/h2-4,7-12,20,22H,5-6,13-19H2,1H3,(H2,30,31,32)/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 526.65 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 122432655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).