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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Related Compounds

(2S)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 86677705
(2R)-2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propanoic acid
CID 86677741
1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
CID 172746573
1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 151901041
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 89425144
1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 172840638
[1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 139327774
(1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol
CID 134823438
(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 89420920
2-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpropanamide
CID 172690470
1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol
CID 89423276
3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid
CID 89420884

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).