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

C22H29ClN6O — CID 151901041

IUPAC1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCCCN1C
InChIInChI=1S/C22H29ClN6O/c1-12-16(23)10-15(20(30-5)18(12)17-8-6-7-9-28(17)4)14(3)29-22-19(13(2)27-29)21(24)25-11-26-22/h10-11,14,17H,6-9H2,1-5H3,(H2,24,25,26)
InChIKeySSTQYKLFZMYLNN-UHFFFAOYSA-N
MW428.97 g/mol
LogP4.45
Rot. Bonds4

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

1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 151901041) 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-2-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-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID151901041
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCCCN1C
InChIInChI=1S/C22H29ClN6O/c1-12-16(23)10-15(20(30-5)18(12)17-8-6-7-9-28(17)4)14(3)29-22-19(13(2)27-29)21(24)25-11-26-22/h10-11,14,17H,6-9H2,1-5H3,(H2,24,25,26)
InChIKeySSTQYKLFZMYLNN-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
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-(1-methylpiperidin-2-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-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 151901041) is 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-2-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-2-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-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCCCN1C.
What is the InChIKey of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SSTQYKLFZMYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-12-16(23)10-15(20(30-5)18(12)17-8-6-7-9-28(17)4)14(3)29-22-19(13(2)27-29)21(24)25-11-26-22/h10-11,14,17H,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-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 428.97 g/mol, XLogP of 4.45, 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-2-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 151901041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).