6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C19H19Cl2N7O — CID 166058835

IUPAC6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2C3CCC2CC(N)C3)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C19H19Cl2N7O/c20-12-3-1-2-11(14(12)21)15-13-16(17(23)29)24-19(25-18(13)27-26-15)28-9-4-5-10(28)7-8(22)6-9/h1-3,8-10H,4-7,22H2,(H2,23,29)(H,24,25,26,27)
InChIKeyMEVROBNDHMNTIB-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.88
Rot. Bonds3

About 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166058835) has the molecular formula C19H19Cl2N7O and a molecular weight of 432.32 g/mol. Its IUPAC name is 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID166058835
Molecular FormulaC19H19Cl2N7O
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Name6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N2C3CCC2CC(N)C3)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C19H19Cl2N7O/c20-12-3-1-2-11(14(12)21)15-13-16(17(23)29)24-19(25-18(13)27-26-15)28-9-4-5-10(28)7-8(22)6-9/h1-3,8-10H,4-7,22H2,(H2,23,29)(H,24,25,26,27)
InChIKeyMEVROBNDHMNTIB-UHFFFAOYSA-N
XLogP2.88
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166058835) is 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is NC(=O)c1nc(N2C3CCC2CC(N)C3)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.
What is the InChIKey of 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is MEVROBNDHMNTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7O/c20-12-3-1-2-11(14(12)21)15-13-16(17(23)29)24-19(25-18(13)27-26-15)28-9-4-5-10(28)7-8(22)6-9/h1-3,8-10H,4-7,22H2,(H2,23,29)(H,24,25,26,27).
What are the key properties of 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 432.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166058835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).