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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Related Compounds

6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146537648
6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138593652
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 154640321
3-(4-chloro-2-methylindazol-5-yl)-6-(2,7-diazaspiro[3.5]nonan-7-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146307669
6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805650
N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide
CID 166652879
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-N-hydroxy-2H-pyrazolo[3,4-b]pyrazine-5-carboxamide
CID 149381861
(3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
CID 155447901
6-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146307656
N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide
CID 166652863
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichloro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-4-amine
CID 154640341
(3S,4S)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155433848

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).