cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride

C18H22Cl2N8 — CID 68918464

IUPACcis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCCC[C@@H]1Nc1nc(-n2cnc3ccccc32)c2[nH]cnc2n1
InChIInChI=1S/C18H20N8.2ClH/c19-11-5-1-2-6-12(11)23-18-24-16-15(20-9-21-16)17(25-18)26-10-22-13-7-3-4-8-14(13)26;;/h3-4,7-12H,1-2,5-6,19H2,(H2,20,21,23,24,25);2*1H/t11-,12+;;/m1../s1
InChIKeyBRDJVSUAZFCNQS-QBKBNCOFSA-N
MW421.34 g/mol
LogP3.22
Rot. Bonds3

About cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride

cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 68918464) has the molecular formula C18H22Cl2N8 and a molecular weight of 421.34 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride
PubChem CID68918464
Molecular FormulaC18H22Cl2N8
Molecular Weight421.34 g/mol
Exact Mass420.13
IUPAC Namecis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCCC[C@@H]1Nc1nc(-n2cnc3ccccc32)c2[nH]cnc2n1
InChIInChI=1S/C18H20N8.2ClH/c19-11-5-1-2-6-12(11)23-18-24-16-15(20-9-21-16)17(25-18)26-10-22-13-7-3-4-8-14(13)26;;/h3-4,7-12H,1-2,5-6,19H2,(H2,20,21,23,24,25);2*1H/t11-,12+;;/m1../s1
InChIKeyBRDJVSUAZFCNQS-QBKBNCOFSA-N
XLogP3.22
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride (CID 68918464) is cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride is Cl.Cl.N[C@@H]1CCCC[C@@H]1Nc1nc(-n2cnc3ccccc32)c2[nH]cnc2n1.
What is the InChIKey of cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is BRDJVSUAZFCNQS-QBKBNCOFSA-N. The full InChI is InChI=1S/C18H20N8.2ClH/c19-11-5-1-2-6-12(11)23-18-24-16-15(20-9-21-16)17(25-18)26-10-22-13-7-3-4-8-14(13)26;;/h3-4,7-12H,1-2,5-6,19H2,(H2,20,21,23,24,25);2*1H/t11-,12+;;/m1../s1.
What are the key properties of cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride?
cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 421.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-[6-(benzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 68918464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).