2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

C20H21Cl2N7O — CID 56968327

IUPAC2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCN(c1ncnc2[nH]ncc12)C1CC2CC1N(C(=O)CNc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C20H21Cl2N7O/c1-28(20-15-7-26-27-19(15)24-10-25-20)16-2-11-3-17(16)29(9-11)18(30)8-23-14-5-12(21)4-13(22)6-14/h4-7,10-11,16-17,23H,2-3,8-9H2,1H3,(H,24,25,26,27)
InChIKeyAGHCACVUNQWEFO-UHFFFAOYSA-N
MW446.34 g/mol
LogP3.20
Rot. Bonds5

About 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 56968327) has the molecular formula C20H21Cl2N7O and a molecular weight of 446.34 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID56968327
Molecular FormulaC20H21Cl2N7O
Molecular Weight446.34 g/mol
Exact Mass445.12
IUPAC Name2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCN(c1ncnc2[nH]ncc12)C1CC2CC1N(C(=O)CNc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C20H21Cl2N7O/c1-28(20-15-7-26-27-19(15)24-10-25-20)16-2-11-3-17(16)29(9-11)18(30)8-23-14-5-12(21)4-13(22)6-14/h4-7,10-11,16-17,23H,2-3,8-9H2,1H3,(H,24,25,26,27)
InChIKeyAGHCACVUNQWEFO-UHFFFAOYSA-N
XLogP3.20
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (CID 56968327) is 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is CN(c1ncnc2[nH]ncc12)C1CC2CC1N(C(=O)CNc1cc(Cl)cc(Cl)c1)C2.
What is the InChIKey of 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is AGHCACVUNQWEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N7O/c1-28(20-15-7-26-27-19(15)24-10-25-20)16-2-11-3-17(16)29(9-11)18(30)8-23-14-5-12(21)4-13(22)6-14/h4-7,10-11,16-17,23H,2-3,8-9H2,1H3,(H,24,25,26,27).
What are the key properties of 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 446.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-1-[6-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 56968327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).