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

C19H21Cl2N7O — CID 118906721

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ncc12)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C19H21Cl2N7O/c1-27(19-16-8-25-26-18(16)23-11-24-19)15-3-2-4-28(10-15)17(29)9-22-14-6-12(20)5-13(21)7-14/h5-8,11,15,22H,2-4,9-10H2,1H3,(H,23,24,25,26)/t15-/m0/s1
InChIKeyBMPDTRHWPWNHJD-HNNXBMFYSA-N
MW434.33 g/mol
LogP3.20
Rot. Bonds5

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

2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone (PubChem CID 118906721) has the molecular formula C19H21Cl2N7O and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
PubChem CID118906721
Molecular FormulaC19H21Cl2N7O
Molecular Weight434.33 g/mol
Exact Mass433.12
IUPAC Name2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ncc12)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C19H21Cl2N7O/c1-27(19-16-8-25-26-18(16)23-11-24-19)15-3-2-4-28(10-15)17(29)9-22-14-6-12(20)5-13(21)7-14/h5-8,11,15,22H,2-4,9-10H2,1H3,(H,23,24,25,26)/t15-/m0/s1
InChIKeyBMPDTRHWPWNHJD-HNNXBMFYSA-N
XLogP3.20
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.20
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-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone (CID 118906721) is 2-(3,5-dichloroanilino)-1-[(3S)-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-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone is CN(c1ncnc2[nH]ncc12)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is BMPDTRHWPWNHJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21Cl2N7O/c1-27(19-16-8-25-26-18(16)23-11-24-19)15-3-2-4-28(10-15)17(29)9-22-14-6-12(20)5-13(21)7-14/h5-8,11,15,22H,2-4,9-10H2,1H3,(H,23,24,25,26)/t15-/m0/s1.
What are the key properties of 2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone?
2-(3,5-dichloroanilino)-1-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 434.33 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-[(3S)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 118906721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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