4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine

C40H29ClN10O — CID 158950815

IUPAC4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCOc1cccc(-c2cc(-c3ccc(C#N)cc3)c3c(N)[nH]nc3n2)c1.Nc1[nH]nc2nc(-c3cccc(Cl)c3)cc(-c3c[nH]c4ccccc34)c12
InChIInChI=1S/C20H14ClN5.C20H15N5O/c21-12-5-3-4-11(8-12)17-9-14(18-19(22)25-26-20(18)24-17)15-10-23-16-7-2-1-6-13(15)16;1-26-15-4-2-3-14(9-15)17-10-16(13-7-5-12(11-21)6-8-13)18-19(22)24-25-20(18)23-17/h1-10,23H,(H3,22,24,25,26);2-10H,1H3,(H3,22,23,24,25)
InChIKeyJLKDDNAQWGCUQT-UHFFFAOYSA-N
MW701.19 g/mol
LogP8.76
Rot. Bonds5

About 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine

4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 158950815) has the molecular formula C40H29ClN10O and a molecular weight of 701.19 g/mol. Its IUPAC name is 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Name4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID158950815
Molecular FormulaC40H29ClN10O
Molecular Weight701.19 g/mol
Exact Mass700.22
IUPAC Name4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCOc1cccc(-c2cc(-c3ccc(C#N)cc3)c3c(N)[nH]nc3n2)c1.Nc1[nH]nc2nc(-c3cccc(Cl)c3)cc(-c3c[nH]c4ccccc34)c12
InChIInChI=1S/C20H14ClN5.C20H15N5O/c21-12-5-3-4-11(8-12)17-9-14(18-19(22)25-26-20(18)24-17)15-10-23-16-7-2-1-6-13(15)16;1-26-15-4-2-3-14(9-15)17-10-16(13-7-5-12(11-21)6-8-13)18-19(22)24-25-20(18)23-17/h1-10,23H,(H3,22,24,25,26);2-10H,1H3,(H3,22,23,24,25)
InChIKeyJLKDDNAQWGCUQT-UHFFFAOYSA-N
XLogP8.76
TPSA183.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.19
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 158950815) is 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine is COc1cccc(-c2cc(-c3ccc(C#N)cc3)c3c(N)[nH]nc3n2)c1.Nc1[nH]nc2nc(-c3cccc(Cl)c3)cc(-c3c[nH]c4ccccc34)c12.
What is the InChIKey of 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is JLKDDNAQWGCUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5.C20H15N5O/c21-12-5-3-4-11(8-12)17-9-14(18-19(22)25-26-20(18)24-17)15-10-23-16-7-2-1-6-13(15)16;1-26-15-4-2-3-14(9-15)17-10-16(13-7-5-12(11-21)6-8-13)18-19(22)24-25-20(18)23-17/h1-10,23H,(H3,22,24,25,26);2-10H,1H3,(H3,22,23,24,25).
What are the key properties of 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine?
4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 701.19 g/mol, XLogP of 8.76, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile;6-(3-chlorophenyl)-4-(1H-indol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 158950815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).