4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride

C13H19Cl2N5 — CID 68727146

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride
SMILESCc1c[nH]c2ncnc(N3CC4CCC(C3)N4)c12.Cl.Cl
InChIInChI=1S/C13H17N5.2ClH/c1-8-4-14-12-11(8)13(16-7-15-12)18-5-9-2-3-10(6-18)17-9;;/h4,7,9-10,17H,2-3,5-6H2,1H3,(H,14,15,16);2*1H
InChIKeyUBWMYITVVOAWGO-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.05
Rot. Bonds1

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride (PubChem CID 68727146) has the molecular formula C13H19Cl2N5 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride
PubChem CID68727146
Molecular FormulaC13H19Cl2N5
Molecular Weight316.24 g/mol
Exact Mass315.10
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride
SMILESCc1c[nH]c2ncnc(N3CC4CCC(C3)N4)c12.Cl.Cl
InChIInChI=1S/C13H17N5.2ClH/c1-8-4-14-12-11(8)13(16-7-15-12)18-5-9-2-3-10(6-18)17-9;;/h4,7,9-10,17H,2-3,5-6H2,1H3,(H,14,15,16);2*1H
InChIKeyUBWMYITVVOAWGO-UHFFFAOYSA-N
XLogP2.05
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride (CID 68727146) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride is Cc1c[nH]c2ncnc(N3CC4CCC(C3)N4)c12.Cl.Cl.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride?
The InChIKey is UBWMYITVVOAWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5.2ClH/c1-8-4-14-12-11(8)13(16-7-15-12)18-5-9-2-3-10(6-18)17-9;;/h4,7,9-10,17H,2-3,5-6H2,1H3,(H,14,15,16);2*1H.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride has a molecular weight of 316.24 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride is sourced from PubChem (CID 68727146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).