6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C18H20ClFN6O — CID 139440599

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1c(N2CCC(C)(N)CC2)nc2n[nH]c(-c3cccc(Cl)c3F)c2c1=O
InChIInChI=1S/C18H20ClFN6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24)
InChIKeyRTIFTOQBDDPBRD-UHFFFAOYSA-N
MW390.85 g/mol
LogP2.43
Rot. Bonds2

About 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 139440599) has the molecular formula C18H20ClFN6O and a molecular weight of 390.85 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID139440599
Molecular FormulaC18H20ClFN6O
Molecular Weight390.85 g/mol
Exact Mass390.14
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1c(N2CCC(C)(N)CC2)nc2n[nH]c(-c3cccc(Cl)c3F)c2c1=O
InChIInChI=1S/C18H20ClFN6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24)
InChIKeyRTIFTOQBDDPBRD-UHFFFAOYSA-N
XLogP2.43
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 139440599) is 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1c(N2CCC(C)(N)CC2)nc2n[nH]c(-c3cccc(Cl)c3F)c2c1=O.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is RTIFTOQBDDPBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24).
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 390.85 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 139440599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).