6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C25H20Cl2FN9 — CID 166070654

IUPAC6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6)C(F)C5)nc(C#N)c34)c(Cl)c2c1Cl
InChIInChI=1S/C25H20Cl2FN9/c1-36-22(27)18-15(35-36)8-7-14(20(18)26)21-19-16(11-29)31-24(32-23(19)34-33-21)37-10-9-25(30,17(28)12-37)13-5-3-2-4-6-13/h2-8,17H,9-10,12,30H2,1H3,(H,31,32,33,34)
InChIKeyAGMJDMFZYUYUDB-UHFFFAOYSA-N
MW536.40 g/mol
LogP4.49
Rot. Bonds3

About 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166070654) has the molecular formula C25H20Cl2FN9 and a molecular weight of 536.40 g/mol. Its IUPAC name is 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID166070654
Molecular FormulaC25H20Cl2FN9
Molecular Weight536.40 g/mol
Exact Mass535.12
IUPAC Name6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6)C(F)C5)nc(C#N)c34)c(Cl)c2c1Cl
InChIInChI=1S/C25H20Cl2FN9/c1-36-22(27)18-15(35-36)8-7-14(20(18)26)21-19-16(11-29)31-24(32-23(19)34-33-21)37-10-9-25(30,17(28)12-37)13-5-3-2-4-6-13/h2-8,17H,9-10,12,30H2,1H3,(H,31,32,33,34)
InChIKeyAGMJDMFZYUYUDB-UHFFFAOYSA-N
XLogP4.49
TPSA125.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile with MolForge

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Related Compounds

4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
CID 134381153
US11466016, Example 145
CID 150085320
US11466016, Example 124
CID 155673142
US11466016, Example 127
CID 155673147
US11466016, Example 75
CID 155673155
US11466016, Example 93
CID 155673159
US11466016, Example 73
CID 155673166
US11466016, Example 92
CID 155673214
US11466016, Example 104
CID 156262291
3-[4-Amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
CID 164520922
[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 164860716
4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline
CID 166637883

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166070654) is 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6)C(F)C5)nc(C#N)c34)c(Cl)c2c1Cl.
What is the InChIKey of 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is AGMJDMFZYUYUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN9/c1-36-22(27)18-15(35-36)8-7-14(20(18)26)21-19-16(11-29)31-24(32-23(19)34-33-21)37-10-9-25(30,17(28)12-37)13-5-3-2-4-6-13/h2-8,17H,9-10,12,30H2,1H3,(H,31,32,33,34).
What are the key properties of 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 536.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).