1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C21H23ClN8O — CID 162382305

IUPAC1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3ccc4ncn(C)c4c3)c3c(N)ncnc32)CN1.Cl
InChIInChI=1S/C21H22N8O.ClH/c1-28-12-26-16-5-3-13(7-18(16)28)4-6-17-19-20(22)24-11-25-21(19)29(27-17)15-8-14(10-30-2)23-9-15;/h3,5,7,11-12,14-15,23H,8-10H2,1-2H3,(H2,22,24,25);1H/t14-,15+;/m1./s1
InChIKeyXORHJEYTQUEFMB-LIOBNPLQSA-N
MW438.92 g/mol
LogP1.67
Rot. Bonds3

About 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 162382305) has the molecular formula C21H23ClN8O and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID162382305
Molecular FormulaC21H23ClN8O
Molecular Weight438.92 g/mol
Exact Mass438.17
IUPAC Name1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3ccc4ncn(C)c4c3)c3c(N)ncnc32)CN1.Cl
InChIInChI=1S/C21H22N8O.ClH/c1-28-12-26-16-5-3-13(7-18(16)28)4-6-17-19-20(22)24-11-25-21(19)29(27-17)15-8-14(10-30-2)23-9-15;/h3,5,7,11-12,14-15,23H,8-10H2,1-2H3,(H2,22,24,25);1H/t14-,15+;/m1./s1
InChIKeyXORHJEYTQUEFMB-LIOBNPLQSA-N
XLogP1.67
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 162382305) is 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is COC[C@H]1C[C@H](n2nc(C#Cc3ccc4ncn(C)c4c3)c3c(N)ncnc32)CN1.Cl.
What is the InChIKey of 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is XORHJEYTQUEFMB-LIOBNPLQSA-N. The full InChI is InChI=1S/C21H22N8O.ClH/c1-28-12-26-16-5-3-13(7-18(16)28)4-6-17-19-20(22)24-11-25-21(19)29(27-17)15-8-14(10-30-2)23-9-15;/h3,5,7,11-12,14-15,23H,8-10H2,1-2H3,(H2,22,24,25);1H/t14-,15+;/m1./s1.
What are the key properties of 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 438.92 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 162382305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).