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

C18H19ClN6O2 — CID 87807283

IUPAC2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3ncc4cncnc43)CC2)ccc1Cl
InChIInChI=1S/C18H19ClN6O2/c1-27-16-8-14(2-3-15(16)19)23-4-6-24(7-5-23)17(11-26)25-18-13(10-22-25)9-20-12-21-18/h2-3,8-12,17H,4-7H2,1H3
InChIKeyQAPBFNNCDCRRAX-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.01
Rot. Bonds5

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

2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde (PubChem CID 87807283) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde
PubChem CID87807283
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3ncc4cncnc43)CC2)ccc1Cl
InChIInChI=1S/C18H19ClN6O2/c1-27-16-8-14(2-3-15(16)19)23-4-6-24(7-5-23)17(11-26)25-18-13(10-22-25)9-20-12-21-18/h2-3,8-12,17H,4-7H2,1H3
InChIKeyQAPBFNNCDCRRAX-UHFFFAOYSA-N
XLogP2.01
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde?
The IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde (CID 87807283) is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde is COc1cc(N2CCN(C(C=O)n3ncc4cncnc43)CC2)ccc1Cl.
What is the InChIKey of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde?
The InChIKey is QAPBFNNCDCRRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-27-16-8-14(2-3-15(16)19)23-4-6-24(7-5-23)17(11-26)25-18-13(10-22-25)9-20-12-21-18/h2-3,8-12,17H,4-7H2,1H3.
What are the key properties of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde?
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde has a molecular weight of 386.84 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-d]pyrimidin-1-ylacetaldehyde is sourced from PubChem (CID 87807283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).