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

C20H23Cl2N7O — CID 56970954

IUPAC2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC1CC(N(C)c2ncnc3[nH]ncc23)CN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C20H23Cl2N7O/c1-12-3-16(28(2)20-17-7-26-27-19(17)24-11-25-20)10-29(9-12)18(30)8-23-15-5-13(21)4-14(22)6-15/h4-7,11-12,16,23H,3,8-10H2,1-2H3,(H,24,25,26,27)
InChIKeyRJTJHLAUHQFBOE-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.44
Rot. Bonds5

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

2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone (PubChem CID 56970954) has the molecular formula C20H23Cl2N7O and a molecular weight of 448.36 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
PubChem CID56970954
Molecular FormulaC20H23Cl2N7O
Molecular Weight448.36 g/mol
Exact Mass447.13
IUPAC Name2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC1CC(N(C)c2ncnc3[nH]ncc23)CN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C20H23Cl2N7O/c1-12-3-16(28(2)20-17-7-26-27-19(17)24-11-25-20)10-29(9-12)18(30)8-23-15-5-13(21)4-14(22)6-15/h4-7,11-12,16,23H,3,8-10H2,1-2H3,(H,24,25,26,27)
InChIKeyRJTJHLAUHQFBOE-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone (CID 56970954) is 2-(3,5-dichloroanilino)-1-[3-methyl-5-[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-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone is CC1CC(N(C)c2ncnc3[nH]ncc23)CN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is RJTJHLAUHQFBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N7O/c1-12-3-16(28(2)20-17-7-26-27-19(17)24-11-25-20)10-29(9-12)18(30)8-23-15-5-13(21)4-14(22)6-15/h4-7,11-12,16,23H,3,8-10H2,1-2H3,(H,24,25,26,27).
What are the key properties of 2-(3,5-dichloroanilino)-1-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
2-(3,5-dichloroanilino)-1-[3-methyl-5-[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 3.44, 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-[3-methyl-5-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 56970954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).