N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C20H16Cl3N7 — CID 56766523

IUPACN-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCc1nn(C)c2ncnc(Nc3ccc4[nH]nc(-c5ccc(Cl)c(Cl)c5)c4c3)c12.Cl
InChIInChI=1S/C20H15Cl2N7.ClH/c1-10-17-19(23-9-24-20(17)29(2)28-10)25-12-4-6-16-13(8-12)18(27-26-16)11-3-5-14(21)15(22)7-11;/h3-9H,1-2H3,(H,26,27)(H,23,24,25);1H
InChIKeyPKEFJCCVOKROHA-UHFFFAOYSA-N
MW460.76 g/mol
LogP5.69
Rot. Bonds3

About N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 56766523) has the molecular formula C20H16Cl3N7 and a molecular weight of 460.76 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID56766523
Molecular FormulaC20H16Cl3N7
Molecular Weight460.76 g/mol
Exact Mass459.05
IUPAC NameN-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCc1nn(C)c2ncnc(Nc3ccc4[nH]nc(-c5ccc(Cl)c(Cl)c5)c4c3)c12.Cl
InChIInChI=1S/C20H15Cl2N7.ClH/c1-10-17-19(23-9-24-20(17)29(2)28-10)25-12-4-6-16-13(8-12)18(27-26-16)11-3-5-14(21)15(22)7-11;/h3-9H,1-2H3,(H,26,27)(H,23,24,25);1H
InChIKeyPKEFJCCVOKROHA-UHFFFAOYSA-N
XLogP5.69
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 56766523) is N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is Cc1nn(C)c2ncnc(Nc3ccc4[nH]nc(-c5ccc(Cl)c(Cl)c5)c4c3)c12.Cl.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is PKEFJCCVOKROHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7.ClH/c1-10-17-19(23-9-24-20(17)29(2)28-10)25-12-4-6-16-13(8-12)18(27-26-16)11-3-5-14(21)15(22)7-11;/h3-9H,1-2H3,(H,26,27)(H,23,24,25);1H.
What are the key properties of N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 460.76 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)-1H-indazol-5-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 56766523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).