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

C21H22N8O — CID 162382306

IUPAC1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3ccc4ncn(C)c4c3)c3c(N)ncnc32)CN1
InChIInChI=1S/C21H22N8O/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)/t14-,15+/m1/s1
InChIKeyOBTWUDKPRYZFIS-CABCVRRESA-N
MW402.46 g/mol
LogP1.24
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

1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162382306) has the molecular formula C21H22N8O and a molecular weight of 402.46 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.

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
PubChem CID162382306
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3ccc4ncn(C)c4c3)c3c(N)ncnc32)CN1
InChIInChI=1S/C21H22N8O/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)/t14-,15+/m1/s1
InChIKeyOBTWUDKPRYZFIS-CABCVRRESA-N
XLogP1.24
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.24
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?
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 (CID 162382306) is 1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine.
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?
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 is COC[C@H]1C[C@H](n2nc(C#Cc3ccc4ncn(C)c4c3)c3c(N)ncnc32)CN1.
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?
The InChIKey is OBTWUDKPRYZFIS-CABCVRRESA-N. The full InChI is InChI=1S/C21H22N8O/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)/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?
1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 402.46 g/mol, XLogP of 1.24, 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 is sourced from PubChem (CID 162382306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).