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

C20H23Cl2N7O — CID 56970064

IUPAC2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC1C(N(C)c2ncnc3[nH]ncc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H23Cl2N7O/c1-12-17(28(2)20-16-9-26-27-19(16)24-11-25-20)4-3-5-29(12)18(30)10-23-15-7-13(21)6-14(22)8-15/h6-9,11-12,17,23H,3-5,10H2,1-2H3,(H,24,25,26,27)
InChIKeyNBZGEPXGEWKFQI-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.59
Rot. Bonds5

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

2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone (PubChem CID 56970064) has the molecular formula C20H23Cl2N7O and a molecular weight of 448.36 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
PubChem CID56970064
Molecular FormulaC20H23Cl2N7O
Molecular Weight448.36 g/mol
Exact Mass447.13
IUPAC Name2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC1C(N(C)c2ncnc3[nH]ncc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H23Cl2N7O/c1-12-17(28(2)20-16-9-26-27-19(16)24-11-25-20)4-3-5-29(12)18(30)10-23-15-7-13(21)6-14(22)8-15/h6-9,11-12,17,23H,3-5,10H2,1-2H3,(H,24,25,26,27)
InChIKeyNBZGEPXGEWKFQI-UHFFFAOYSA-N
XLogP3.59
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone (CID 56970064) is 2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone is CC1C(N(C)c2ncnc3[nH]ncc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is NBZGEPXGEWKFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N7O/c1-12-17(28(2)20-16-9-26-27-19(16)24-11-25-20)4-3-5-29(12)18(30)10-23-15-7-13(21)6-14(22)8-15/h6-9,11-12,17,23H,3-5,10H2,1-2H3,(H,24,25,26,27).
What are the key properties of 2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
2-(3,5-dichloroanilino)-1-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 448.36 g/mol, XLogP of 3.59, 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-[2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 56970064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).