1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H24ClN9O — CID 136598400

IUPAC1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Oc2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C24H24ClN9O/c1-33-7-5-17(6-8-33)35-24-19-14(3-2-4-18(19)25)9-16(31-24)12-34-23-20(22(26)27-13-28-23)21(32-34)15-10-29-30-11-15/h2-4,9-11,13,17H,5-8,12H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyRUNFANQQDUGCTM-UHFFFAOYSA-N
MW489.97 g/mol
LogP3.52
Rot. Bonds5

About 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 136598400) has the molecular formula C24H24ClN9O and a molecular weight of 489.97 g/mol. Its IUPAC name is 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID136598400
Molecular FormulaC24H24ClN9O
Molecular Weight489.97 g/mol
Exact Mass489.18
IUPAC Name1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Oc2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C24H24ClN9O/c1-33-7-5-17(6-8-33)35-24-19-14(3-2-4-18(19)25)9-16(31-24)12-34-23-20(22(26)27-13-28-23)21(32-34)15-10-29-30-11-15/h2-4,9-11,13,17H,5-8,12H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyRUNFANQQDUGCTM-UHFFFAOYSA-N
XLogP3.52
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 136598400) is 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCC(Oc2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c23)CC1.
What is the InChIKey of 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RUNFANQQDUGCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN9O/c1-33-7-5-17(6-8-33)35-24-19-14(3-2-4-18(19)25)9-16(31-24)12-34-23-20(22(26)27-13-28-23)21(32-34)15-10-29-30-11-15/h2-4,9-11,13,17H,5-8,12H2,1H3,(H,29,30)(H2,26,27,28).
What are the key properties of 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 489.97 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-chloro-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 136598400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).