3-[[(3aS,6aR)-3-benzyl-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

C31H34ClN7 — CID 67163470

IUPAC3-[[(3aS,6aR)-3-benzyl-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=C4C[C@H]5CNC(Cc6ccccc6)[C@H]5C4)c23)CC1
InChIInChI=1S/C31H34ClN7/c1-20-7-8-24(32)17-28(20)38-9-11-39(12-10-38)31-29-27(36-37-30(29)34-19-35-31)16-22-13-23-18-33-26(25(23)14-22)15-21-5-3-2-4-6-21/h2-8,16-17,19,23,25-26,33H,9-15,18H2,1H3,(H,34,35,36,37)/t23-,25-,26?/m0/s1
InChIKeyFGRGFKACIYYYRF-BRVRNLPISA-N
MW540.12 g/mol
LogP5.27
Rot. Bonds5

About 3-[[(3aS,6aR)-3-benzyl-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)-3-benzyl-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 67163470) has the molecular formula C31H34ClN7 and a molecular weight of 540.12 g/mol. Its IUPAC name is 3-[[(3aS,6aR)-3-benzyl-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)-3-benzyl-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 CID67163470
Molecular FormulaC31H34ClN7
Molecular Weight540.12 g/mol
Exact Mass539.26
IUPAC Name3-[[(3aS,6aR)-3-benzyl-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=C4C[C@H]5CNC(Cc6ccccc6)[C@H]5C4)c23)CC1
InChIInChI=1S/C31H34ClN7/c1-20-7-8-24(32)17-28(20)38-9-11-39(12-10-38)31-29-27(36-37-30(29)34-19-35-31)16-22-13-23-18-33-26(25(23)14-22)15-21-5-3-2-4-6-21/h2-8,16-17,19,23,25-26,33H,9-15,18H2,1H3,(H,34,35,36,37)/t23-,25-,26?/m0/s1
InChIKeyFGRGFKACIYYYRF-BRVRNLPISA-N
XLogP5.27
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.12
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(3aS,6aR)-3-benzyl-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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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aR)-3-benzyl-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)-3-benzyl-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 67163470) is 3-[[(3aS,6aR)-3-benzyl-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)-3-benzyl-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)-3-benzyl-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=C4C[C@H]5CNC(Cc6ccccc6)[C@H]5C4)c23)CC1.
What is the InChIKey of 3-[[(3aS,6aR)-3-benzyl-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 FGRGFKACIYYYRF-BRVRNLPISA-N. The full InChI is InChI=1S/C31H34ClN7/c1-20-7-8-24(32)17-28(20)38-9-11-39(12-10-38)31-29-27(36-37-30(29)34-19-35-31)16-22-13-23-18-33-26(25(23)14-22)15-21-5-3-2-4-6-21/h2-8,16-17,19,23,25-26,33H,9-15,18H2,1H3,(H,34,35,36,37)/t23-,25-,26?/m0/s1.
What are the key properties of 3-[[(3aS,6aR)-3-benzyl-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)-3-benzyl-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 540.12 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aR)-3-benzyl-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 67163470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).