3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C21H27N7O — CID 162669073

IUPAC3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCc1cc(-c2nn(C)c3nc(N)ncc23)cnc1OCC12CCC(N)(CC1)CC2
InChIInChI=1S/C21H27N7O/c1-13-9-14(16-15-11-25-19(22)26-17(15)28(2)27-16)10-24-18(13)29-12-20-3-6-21(23,7-4-20)8-5-20/h9-11H,3-8,12,23H2,1-2H3,(H2,22,25,26)
InChIKeyZGZDPGSCHBPJMQ-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.75
Rot. Bonds4

About 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 162669073) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID162669073
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCc1cc(-c2nn(C)c3nc(N)ncc23)cnc1OCC12CCC(N)(CC1)CC2
InChIInChI=1S/C21H27N7O/c1-13-9-14(16-15-11-25-19(22)26-17(15)28(2)27-16)10-24-18(13)29-12-20-3-6-21(23,7-4-20)8-5-20/h9-11H,3-8,12,23H2,1-2H3,(H2,22,25,26)
InChIKeyZGZDPGSCHBPJMQ-UHFFFAOYSA-N
XLogP2.75
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 162669073) is 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is Cc1cc(-c2nn(C)c3nc(N)ncc23)cnc1OCC12CCC(N)(CC1)CC2.
What is the InChIKey of 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is ZGZDPGSCHBPJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-13-9-14(16-15-11-25-19(22)26-17(15)28(2)27-16)10-24-18(13)29-12-20-3-6-21(23,7-4-20)8-5-20/h9-11H,3-8,12,23H2,1-2H3,(H2,22,25,26).
What are the key properties of 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 393.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-5-methyl-3-pyridinyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 162669073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).