3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

C24H28ClN7 — CID 67161649

IUPAC3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4/C[C@H]5CNC[C@H]5C4)c23)CC1
InChIInChI=1S/C24H28ClN7/c1-15-2-3-19(25)11-21(15)31-4-6-32(7-5-31)24-22-20(29-30-23(22)27-14-28-24)10-16-8-17-12-26-13-18(17)9-16/h2-3,10-11,14,17-18,26H,4-9,12-13H2,1H3,(H,27,28,29,30)/b16-10-/t17-,18+/m0/s1
InChIKeyXGTZCWKAKMYRKM-ARLDCUANSA-N
MW449.99 g/mol
LogP3.65
Rot. Bonds3

About 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67161649) has the molecular formula C24H28ClN7 and a molecular weight of 449.99 g/mol. Its IUPAC name is 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67161649
Molecular FormulaC24H28ClN7
Molecular Weight449.99 g/mol
Exact Mass449.21
IUPAC Name3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4/C[C@H]5CNC[C@H]5C4)c23)CC1
InChIInChI=1S/C24H28ClN7/c1-15-2-3-19(25)11-21(15)31-4-6-32(7-5-31)24-22-20(29-30-23(22)27-14-28-24)10-16-8-17-12-26-13-18(17)9-16/h2-3,10-11,14,17-18,26H,4-9,12-13H2,1H3,(H,27,28,29,30)/b16-10-/t17-,18+/m0/s1
InChIKeyXGTZCWKAKMYRKM-ARLDCUANSA-N
XLogP3.65
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine with MolForge

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Related Compounds

(2,2,2-trifluoroacetyl) (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 87750189
tert-butyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
CID 67163119
3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid
CID 69242054
(E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4,4-dimethylpent-2-enoic acid
CID 67163121
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine
CID 67161200
[3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate
CID 69245108
3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 67163618
1-(5-chloro-2-methylphenyl)piperazine
CID 693767
7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
CID 3700553
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-methyl-1H-pyrazolo[5,4-d]pyrimidine
CID 67161981
1-(5-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 900483
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-6-amine
CID 67163166

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 67161649) is 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4/C[C@H]5CNC[C@H]5C4)c23)CC1.
What is the InChIKey of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is XGTZCWKAKMYRKM-ARLDCUANSA-N. The full InChI is InChI=1S/C24H28ClN7/c1-15-2-3-19(25)11-21(15)31-4-6-32(7-5-31)24-22-20(29-30-23(22)27-14-28-24)10-16-8-17-12-26-13-18(17)9-16/h2-3,10-11,14,17-18,26H,4-9,12-13H2,1H3,(H,27,28,29,30)/b16-10-/t17-,18+/m0/s1.
What are the key properties of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 449.99 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidene]methyl]-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67161649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).