1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride

C21H29Cl3N6O — CID 86677747

IUPAC1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H27ClN6O.2ClH/c1-11-16(22)9-15(19(29-4)17(11)14-5-7-24-8-6-14)13(3)28-21-18(12(2)27-28)20(23)25-10-26-21;;/h9-10,13-14,24H,5-8H2,1-4H3,(H2,23,25,26);2*1H
InChIKeyGBJZNKGTVQTWGG-UHFFFAOYSA-N
MW487.86 g/mol
LogP4.61
Rot. Bonds4

About 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride

1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 86677747) has the molecular formula C21H29Cl3N6O and a molecular weight of 487.86 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
PubChem CID86677747
Molecular FormulaC21H29Cl3N6O
Molecular Weight487.86 g/mol
Exact Mass486.15
IUPAC Name1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCNCC1.Cl.Cl
InChIInChI=1S/C21H27ClN6O.2ClH/c1-11-16(22)9-15(19(29-4)17(11)14-5-7-24-8-6-14)13(3)28-21-18(12(2)27-28)20(23)25-10-26-21;;/h9-10,13-14,24H,5-8H2,1-4H3,(H2,23,25,26);2*1H
InChIKeyGBJZNKGTVQTWGG-UHFFFAOYSA-N
XLogP4.61
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.86
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride (CID 86677747) is 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is GBJZNKGTVQTWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O.2ClH/c1-11-16(22)9-15(19(29-4)17(11)14-5-7-24-8-6-14)13(3)28-21-18(12(2)27-28)20(23)25-10-26-21;;/h9-10,13-14,24H,5-8H2,1-4H3,(H2,23,25,26);2*1H.
What are the key properties of 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride?
1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 487.86 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 86677747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).