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;2,2,2-trifluoroacetic acid

C26H29ClF3N7O2 — CID 69246240

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;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@H]5CNC[C@H]5C4)c23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28ClN7.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,10-11,14,17-18,26H,4-9,12-13H2,1H3,(H,27,28,29,30);(H,6,7)/b16-10-;/t17-,18+;/m1./s1
InChIKeyBDPSUPOADCTEJU-WZTIUUEFSA-N
MW564.01 g/mol
LogP4.29
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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 69246240) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID69246240
Molecular FormulaC26H29ClF3N7O2
Molecular Weight564.01 g/mol
Exact Mass563.20
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;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@H]5CNC[C@H]5C4)c23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28ClN7.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,10-11,14,17-18,26H,4-9,12-13H2,1H3,(H,27,28,29,30);(H,6,7)/b16-10-;/t17-,18+;/m1./s1
InChIKeyBDPSUPOADCTEJU-WZTIUUEFSA-N
XLogP4.29
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;2,2,2-trifluoroacetic acid with MolForge

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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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 69246240) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@H]5CNC[C@H]5C4)c23)CC1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is BDPSUPOADCTEJU-WZTIUUEFSA-N. The full InChI is InChI=1S/C24H28ClN7.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,10-11,14,17-18,26H,4-9,12-13H2,1H3,(H,27,28,29,30);(H,6,7)/b16-10-;/t17-,18+;/m1./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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 564.01 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69246240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).