2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride

C15H22ClN7 — CID 155195783

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CC3CCC(C2)N3)n1.Cl
InChIInChI=1S/C15H21N7.ClH/c1-9-5-13(18-14-6-10(2)20-21-14)19-15(16-9)22-7-11-3-4-12(8-22)17-11;/h5-6,11-12,17H,3-4,7-8H2,1-2H3,(H2,16,18,19,20,21);1H
InChIKeyBOEBREGIAQWKNH-UHFFFAOYSA-N
MW335.84 g/mol
LogP1.92
Rot. Bonds3

About 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride

2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride (PubChem CID 155195783) has the molecular formula C15H22ClN7 and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride
PubChem CID155195783
Molecular FormulaC15H22ClN7
Molecular Weight335.84 g/mol
Exact Mass335.16
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CC3CCC(C2)N3)n1.Cl
InChIInChI=1S/C15H21N7.ClH/c1-9-5-13(18-14-6-10(2)20-21-14)19-15(16-9)22-7-11-3-4-12(8-22)17-11;/h5-6,11-12,17H,3-4,7-8H2,1-2H3,(H2,16,18,19,20,21);1H
InChIKeyBOEBREGIAQWKNH-UHFFFAOYSA-N
XLogP1.92
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride (CID 155195783) is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CC3CCC(C2)N3)n1.Cl.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride?
The InChIKey is BOEBREGIAQWKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7.ClH/c1-9-5-13(18-14-6-10(2)20-21-14)19-15(16-9)22-7-11-3-4-12(8-22)17-11;/h5-6,11-12,17H,3-4,7-8H2,1-2H3,(H2,16,18,19,20,21);1H.
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride?
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 155195783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).