(3aS,6aR)-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-carboxylic acid

C25H28ClN7O2 — CID 69245177

IUPAC(3aS,6aR)-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-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@@H]5CN(C(=O)O)C[C@@H]5C4)c23)CC1
InChIInChI=1S/C25H28ClN7O2/c1-15-2-3-19(26)11-21(15)31-4-6-32(7-5-31)24-22-20(29-30-23(22)27-14-28-24)10-16-8-17-12-33(25(34)35)13-18(17)9-16/h2-3,10-11,14,17-18H,4-9,12-13H2,1H3,(H,34,35)(H,27,28,29,30)/b16-10-/t17-,18+/m0/s1
InChIKeyDNURZXOTOIYWNW-ARLDCUANSA-N
MW494.00 g/mol
LogP4.04
Rot. Bonds3

About (3aS,6aR)-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-carboxylic acid

(3aS,6aR)-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-carboxylic acid (PubChem CID 69245177) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is (3aS,6aR)-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-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-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-carboxylic acid
PubChem CID69245177
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name(3aS,6aR)-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-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@@H]5CN(C(=O)O)C[C@@H]5C4)c23)CC1
InChIInChI=1S/C25H28ClN7O2/c1-15-2-3-19(26)11-21(15)31-4-6-32(7-5-31)24-22-20(29-30-23(22)27-14-28-24)10-16-8-17-12-33(25(34)35)13-18(17)9-16/h2-3,10-11,14,17-18H,4-9,12-13H2,1H3,(H,34,35)(H,27,28,29,30)/b16-10-/t17-,18+/m0/s1
InChIKeyDNURZXOTOIYWNW-ARLDCUANSA-N
XLogP4.04
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-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-carboxylic acid?
The IUPAC name of (3aS,6aR)-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-carboxylic acid (CID 69245177) is (3aS,6aR)-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-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-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-carboxylic acid?
The canonical SMILES for (3aS,6aR)-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-carboxylic acid is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@@H]5CN(C(=O)O)C[C@@H]5C4)c23)CC1.
What is the InChIKey of (3aS,6aR)-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-carboxylic acid?
The InChIKey is DNURZXOTOIYWNW-ARLDCUANSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-15-2-3-19(26)11-21(15)31-4-6-32(7-5-31)24-22-20(29-30-23(22)27-14-28-24)10-16-8-17-12-33(25(34)35)13-18(17)9-16/h2-3,10-11,14,17-18H,4-9,12-13H2,1H3,(H,34,35)(H,27,28,29,30)/b16-10-/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-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-carboxylic acid?
(3aS,6aR)-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-carboxylic acid has a molecular weight of 494.00 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-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-carboxylic acid is sourced from PubChem (CID 69245177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).