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

C19H19Cl2FN8O — CID 146307656

IUPAC6-[(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
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5CC[C@H](N)[C@H](F)C5)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C19H19Cl2FN8O/c1-28-18(31)13-15(8-3-4-11-12(14(8)20)16(21)29(2)27-11)25-26-17(13)24-19(28)30-6-5-10(23)9(22)7-30/h3-4,9-10H,5-7,23H2,1-2H3,(H,25,26)/t9-,10+/m1/s1
InChIKeyPUGZCGPRNUDHCZ-ZJUUUORDSA-N
MW465.32 g/mol
LogP2.39
Rot. Bonds2

About 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

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 (PubChem CID 146307656) has the molecular formula C19H19Cl2FN8O and a molecular weight of 465.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID146307656
Molecular FormulaC19H19Cl2FN8O
Molecular Weight465.32 g/mol
Exact Mass464.10
IUPAC Name6-[(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
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5CC[C@H](N)[C@H](F)C5)n(C)c(=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C19H19Cl2FN8O/c1-28-18(31)13-15(8-3-4-11-12(14(8)20)16(21)29(2)27-11)25-26-17(13)24-19(28)30-6-5-10(23)9(22)7-30/h3-4,9-10H,5-7,23H2,1-2H3,(H,25,26)/t9-,10+/m1/s1
InChIKeyPUGZCGPRNUDHCZ-ZJUUUORDSA-N
XLogP2.39
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[(2R)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 175618898
3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-6-[methyl-[2-(methylamino)prop-2-enyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 175618897
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-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070734
3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 175804790
6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070667
[(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850801
6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 139440599
[6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 156673975
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
tert-butyl N-[8-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 166070681
tert-butyl-[[(1S)-1'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
CID 175804904

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc2ccc(-c3[nH]nc4nc(N5CC[C@H](N)[C@H](F)C5)n(C)c(=O)c34)c(Cl)c2c1Cl.
What is the InChIKey of 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?
The InChIKey is PUGZCGPRNUDHCZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C19H19Cl2FN8O/c1-28-18(31)13-15(8-3-4-11-12(14(8)20)16(21)29(2)27-11)25-26-17(13)24-19(28)30-6-5-10(23)9(22)7-30/h3-4,9-10H,5-7,23H2,1-2H3,(H,25,26)/t9-,10+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146307656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).