1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C22H29ClN6O — CID 86677746

IUPAC1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCN(C)CC1
InChIInChI=1S/C22H29ClN6O/c1-12-17(23)10-16(20(30-5)18(12)15-6-8-28(4)9-7-15)14(3)29-22-19(13(2)27-29)21(24)25-11-26-22/h10-11,14-15H,6-9H2,1-5H3,(H2,24,25,26)
InChIKeyQQLYWGQNVSLCFL-UHFFFAOYSA-N
MW428.97 g/mol
LogP4.11
Rot. Bonds4

About 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 86677746) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID86677746
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCN(C)CC1
InChIInChI=1S/C22H29ClN6O/c1-12-17(23)10-16(20(30-5)18(12)15-6-8-28(4)9-7-15)14(3)29-22-19(13(2)27-29)21(24)25-11-26-22/h10-11,14-15H,6-9H2,1-5H3,(H2,24,25,26)
InChIKeyQQLYWGQNVSLCFL-UHFFFAOYSA-N
XLogP4.11
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-Methoxynaphthalen-2-Yl)-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49850407
3-{6-[(3-Chlorobenzyl)oxy]naphthalen-2-Yl}-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53345021
3-[6-[(2-Chlorophenyl)methoxy]-2-naphthyl]-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344795
3-[6-[(3-Chlorophenyl)methoxy]-2-naphthyl]-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344796
3-[6-[(4-Chlorophenyl)methoxy]-2-naphthyl]-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 70690925
4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-(5-oxopyrrolidin-3-yl)benzonitrile
CID 134823456
3-[6-[(4-Chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70690924
3-[6-[(3-Chlorophenyl)methoxy]naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70697143
4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 155526749
3-[6-[(2-Chlorophenyl)methoxy]-2-naphthyl]-1-isopropyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344915
3-[6-[(4-Chlorophenyl)methoxy]-2-naphthyl]-1-isopropyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53345135
1-isopropyl-3-(3-methoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 54583484

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 86677746) is 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCN(C)CC1.
What is the InChIKey of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QQLYWGQNVSLCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-12-17(23)10-16(20(30-5)18(12)15-6-8-28(4)9-7-15)14(3)29-22-19(13(2)27-29)21(24)25-11-26-22/h10-11,14-15H,6-9H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 428.97 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 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-(1-methylpiperidin-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 86677746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).