1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone

C22H21ClN8O2 — CID 15980397

IUPAC1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c4cncnc43)CC2)ccc1Cl
InChIInChI=1S/C22H21ClN8O2/c1-33-18-11-15(3-4-17(18)23)29-7-9-30(10-8-29)19(32)13-31-22-16(12-24-14-27-22)20(28-31)21-25-5-2-6-26-21/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyOZRGRIJPSORRKH-UHFFFAOYSA-N
MW464.92 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone (PubChem CID 15980397) has the molecular formula C22H21ClN8O2 and a molecular weight of 464.92 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone
PubChem CID15980397
Molecular FormulaC22H21ClN8O2
Molecular Weight464.92 g/mol
Exact Mass464.15
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c4cncnc43)CC2)ccc1Cl
InChIInChI=1S/C22H21ClN8O2/c1-33-18-11-15(3-4-17(18)23)29-7-9-30(10-8-29)19(32)13-31-22-16(12-24-14-27-22)20(28-31)21-25-5-2-6-26-21/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyOZRGRIJPSORRKH-UHFFFAOYSA-N
XLogP2.29
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone (CID 15980397) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c4cncnc43)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone?
The InChIKey is OZRGRIJPSORRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O2/c1-33-18-11-15(3-4-17(18)23)29-7-9-30(10-8-29)19(32)13-31-22-16(12-24-14-27-22)20(28-31)21-25-5-2-6-26-21/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone?
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone has a molecular weight of 464.92 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-pyrimidin-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethanone is sourced from PubChem (CID 15980397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).