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

C21H20ClN7O3 — CID 15980395

IUPAC1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4cncnc43)CC2)ccc1Cl
InChIInChI=1S/C21H20ClN7O3/c1-31-17-10-14(2-3-16(17)22)27-5-7-28(8-6-27)18(30)12-29-20-15(11-23-13-25-20)19(26-29)21-24-4-9-32-21/h2-4,9-11,13H,5-8,12H2,1H3
InChIKeyFSSCETACKAFLRV-UHFFFAOYSA-N
MW453.89 g/mol
LogP2.49
Rot. Bonds5

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

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone (PubChem CID 15980395) has the molecular formula C21H20ClN7O3 and a molecular weight of 453.89 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone
PubChem CID15980395
Molecular FormulaC21H20ClN7O3
Molecular Weight453.89 g/mol
Exact Mass453.13
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4cncnc43)CC2)ccc1Cl
InChIInChI=1S/C21H20ClN7O3/c1-31-17-10-14(2-3-16(17)22)27-5-7-28(8-6-27)18(30)12-29-20-15(11-23-13-25-20)19(26-29)21-24-4-9-32-21/h2-4,9-11,13H,5-8,12H2,1H3
InChIKeyFSSCETACKAFLRV-UHFFFAOYSA-N
XLogP2.49
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 52.49
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-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone (CID 15980395) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ncco4)c4cncnc43)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
The InChIKey is FSSCETACKAFLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O3/c1-31-17-10-14(2-3-16(17)22)27-5-7-28(8-6-27)18(30)12-29-20-15(11-23-13-25-20)19(26-29)21-24-4-9-32-21/h2-4,9-11,13H,5-8,12H2,1H3.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone has a molecular weight of 453.89 g/mol, XLogP of 2.49, 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-(1,3-oxazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone is sourced from PubChem (CID 15980395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).