3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C23H27ClN6O — CID 70688834

IUPAC3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCCOc1ccc2cc(-c3nn(C[C@H]4CCCN4C)c4ncnc(N)c34)ccc2c1.Cl
InChIInChI=1S/C23H26N6O.ClH/c1-3-30-19-9-8-15-11-17(7-6-16(15)12-19)21-20-22(24)25-14-26-23(20)29(27-21)13-18-5-4-10-28(18)2;/h6-9,11-12,14,18H,3-5,10,13H2,1-2H3,(H2,24,25,26);1H/t18-;/m1./s1
InChIKeyMKAHEUJFSBWRIR-GMUIIQOCSA-N
MW438.96 g/mol
LogP4.14
Rot. Bonds5

About 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70688834) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID70688834
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCCOc1ccc2cc(-c3nn(C[C@H]4CCCN4C)c4ncnc(N)c34)ccc2c1.Cl
InChIInChI=1S/C23H26N6O.ClH/c1-3-30-19-9-8-15-11-17(7-6-16(15)12-19)21-20-22(24)25-14-26-23(20)29(27-21)13-18-5-4-10-28(18)2;/h6-9,11-12,14,18H,3-5,10,13H2,1-2H3,(H2,24,25,26);1H/t18-;/m1./s1
InChIKeyMKAHEUJFSBWRIR-GMUIIQOCSA-N
XLogP4.14
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70688834) is 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is CCOc1ccc2cc(-c3nn(C[C@H]4CCCN4C)c4ncnc(N)c34)ccc2c1.Cl.
What is the InChIKey of 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is MKAHEUJFSBWRIR-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H26N6O.ClH/c1-3-30-19-9-8-15-11-17(7-6-16(15)12-19)21-20-22(24)25-14-26-23(20)29(27-21)13-18-5-4-10-28(18)2;/h6-9,11-12,14,18H,3-5,10,13H2,1-2H3,(H2,24,25,26);1H/t18-;/m1./s1.
What are the key properties of 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 438.96 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxynaphthalen-2-yl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70688834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).