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

C20H19Cl2N9 — CID 166070671

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCn1nc(Cl)c2c(Cl)c(-c3[nH]nc4nc(N5CCC(C)(N)CC5)nc(C#N)c34)ccc21
InChIInChI=1S/C20H19Cl2N9/c1-20(24)5-7-31(8-6-20)19-25-11(9-23)13-16(27-28-18(13)26-19)10-3-4-12-14(15(10)21)17(22)29-30(12)2/h3-4H,5-8,24H2,1-2H3,(H,25,26,27,28)
InChIKeyPWBRZJNYRJFQCX-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.40
Rot. Bonds2

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

6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166070671) has the molecular formula C20H19Cl2N9 and a molecular weight of 456.34 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID166070671
Molecular FormulaC20H19Cl2N9
Molecular Weight456.34 g/mol
Exact Mass455.11
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCn1nc(Cl)c2c(Cl)c(-c3[nH]nc4nc(N5CCC(C)(N)CC5)nc(C#N)c34)ccc21
InChIInChI=1S/C20H19Cl2N9/c1-20(24)5-7-31(8-6-20)19-25-11(9-23)13-16(27-28-18(13)26-19)10-3-4-12-14(15(10)21)17(22)29-30(12)2/h3-4H,5-8,24H2,1-2H3,(H,25,26,27,28)
InChIKeyPWBRZJNYRJFQCX-UHFFFAOYSA-N
XLogP3.40
TPSA125.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166070671) is 6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is Cn1nc(Cl)c2c(Cl)c(-c3[nH]nc4nc(N5CCC(C)(N)CC5)nc(C#N)c34)ccc21.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is PWBRZJNYRJFQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N9/c1-20(24)5-7-31(8-6-20)19-25-11(9-23)13-16(27-28-18(13)26-19)10-3-4-12-14(15(10)21)17(22)29-30(12)2/h3-4H,5-8,24H2,1-2H3,(H,25,26,27,28).
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 456.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).