2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride

C17H21Cl2N7 — CID 166304610

IUPAC2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride
SMILESCl.Cl.c1ccc(Nc2nc(N3C[C@H]4CNC[C@H]4C3)nc3nc[nH]c23)cc1
InChIInChI=1S/C17H19N7.2ClH/c1-2-4-13(5-3-1)21-16-14-15(20-10-19-14)22-17(23-16)24-8-11-6-18-7-12(11)9-24;;/h1-5,10-12,18H,6-9H2,(H2,19,20,21,22,23);2*1H/t11-,12+;;
InChIKeyILWNDFOLPBSNBA-FYPKGCJUSA-N
MW394.31 g/mol
LogP2.60
Rot. Bonds3

About 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride

2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride (PubChem CID 166304610) has the molecular formula C17H21Cl2N7 and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride.

Molecular Properties

Compound Name2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride
PubChem CID166304610
Molecular FormulaC17H21Cl2N7
Molecular Weight394.31 g/mol
Exact Mass393.12
IUPAC Name2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride
SMILESCl.Cl.c1ccc(Nc2nc(N3C[C@H]4CNC[C@H]4C3)nc3nc[nH]c23)cc1
InChIInChI=1S/C17H19N7.2ClH/c1-2-4-13(5-3-1)21-16-14-15(20-10-19-14)22-17(23-16)24-8-11-6-18-7-12(11)9-24;;/h1-5,10-12,18H,6-9H2,(H2,19,20,21,22,23);2*1H/t11-,12+;;
InChIKeyILWNDFOLPBSNBA-FYPKGCJUSA-N
XLogP2.60
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride?
The IUPAC name of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride (CID 166304610) is 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride.
What is the SMILES notation for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride?
The canonical SMILES for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride is Cl.Cl.c1ccc(Nc2nc(N3C[C@H]4CNC[C@H]4C3)nc3nc[nH]c23)cc1.
What is the InChIKey of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride?
The InChIKey is ILWNDFOLPBSNBA-FYPKGCJUSA-N. The full InChI is InChI=1S/C17H19N7.2ClH/c1-2-4-13(5-3-1)21-16-14-15(20-10-19-14)22-17(23-16)24-8-11-6-18-7-12(11)9-24;;/h1-5,10-12,18H,6-9H2,(H2,19,20,21,22,23);2*1H/t11-,12+;;.
What are the key properties of 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride?
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride has a molecular weight of 394.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride is sourced from PubChem (CID 166304610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).