4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde

C17H21N7O2 — CID 178044267

IUPAC4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde
SMILESCOCCCN(C)/C=C\c1cn(-c2nc(C)nc3[nH]ncc23)nc1C=O
InChIInChI=1S/C17H21N7O2/c1-12-19-16-14(9-18-21-16)17(20-12)24-10-13(15(11-25)22-24)5-7-23(2)6-4-8-26-3/h5,7,9-11H,4,6,8H2,1-3H3,(H,18,19,20,21)/b7-5-
InChIKeyCCGCGICDEKNDOA-ALCCZGGFSA-N
MW355.40 g/mol
LogP1.60
Rot. Bonds8

About 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde

4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde (PubChem CID 178044267) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde
PubChem CID178044267
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde
SMILESCOCCCN(C)/C=C\c1cn(-c2nc(C)nc3[nH]ncc23)nc1C=O
InChIInChI=1S/C17H21N7O2/c1-12-19-16-14(9-18-21-16)17(20-12)24-10-13(15(11-25)22-24)5-7-23(2)6-4-8-26-3/h5,7,9-11H,4,6,8H2,1-3H3,(H,18,19,20,21)/b7-5-
InChIKeyCCGCGICDEKNDOA-ALCCZGGFSA-N
XLogP1.60
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde?
The IUPAC name of 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde (CID 178044267) is 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde?
The canonical SMILES for 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde is COCCCN(C)/C=C\c1cn(-c2nc(C)nc3[nH]ncc23)nc1C=O.
What is the InChIKey of 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde?
The InChIKey is CCGCGICDEKNDOA-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-12-19-16-14(9-18-21-16)17(20-12)24-10-13(15(11-25)22-24)5-7-23(2)6-4-8-26-3/h5,7,9-11H,4,6,8H2,1-3H3,(H,18,19,20,21)/b7-5-.
What are the key properties of 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde?
4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde has a molecular weight of 355.40 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[3-methoxypropyl(methyl)amino]ethenyl]-1-(6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 178044267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).