1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone

C18H19Cl2N7O — CID 67518314

IUPAC1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone
SMILESNc1ncnc2c1cnn2C1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C18H19Cl2N7O/c19-11-4-12(20)6-13(5-11)22-8-16(28)26-3-1-2-14(9-26)27-18-15(7-25-27)17(21)23-10-24-18/h4-7,10,14,22H,1-3,8-9H2,(H2,21,23,24)
InChIKeyQMHSUHVJGMSRLF-UHFFFAOYSA-N
MW420.30 g/mol
LogP2.99
Rot. Bonds4

About 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone

1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone (PubChem CID 67518314) has the molecular formula C18H19Cl2N7O and a molecular weight of 420.30 g/mol. Its IUPAC name is 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone.

Molecular Properties

Compound Name1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone
PubChem CID67518314
Molecular FormulaC18H19Cl2N7O
Molecular Weight420.30 g/mol
Exact Mass419.10
IUPAC Name1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone
SMILESNc1ncnc2c1cnn2C1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C18H19Cl2N7O/c19-11-4-12(20)6-13(5-11)22-8-16(28)26-3-1-2-14(9-26)27-18-15(7-25-27)17(21)23-10-24-18/h4-7,10,14,22H,1-3,8-9H2,(H2,21,23,24)
InChIKeyQMHSUHVJGMSRLF-UHFFFAOYSA-N
XLogP2.99
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 158351651
2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906701
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,5-dichloroanilino)ethanone
CID 55900630
[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]methanol
CID 175935264
1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one
CID 134259429
3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 71043189
2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906710
1-[(3R)-3-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 158861917
1-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 142657511
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N,N-dimethylcyclohexane-1-carboxamide
CID 169323707
2-(3,5-dichloroanilino)-1-[(2S,3S)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906809
4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 126503485

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone?
The IUPAC name of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone (CID 67518314) is 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone.
What is the SMILES notation for 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone?
The canonical SMILES for 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone is Nc1ncnc2c1cnn2C1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone?
The InChIKey is QMHSUHVJGMSRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N7O/c19-11-4-12(20)6-13(5-11)22-8-16(28)26-3-1-2-14(9-26)27-18-15(7-25-27)17(21)23-10-24-18/h4-7,10,14,22H,1-3,8-9H2,(H2,21,23,24).
What are the key properties of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone?
1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone has a molecular weight of 420.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone is sourced from PubChem (CID 67518314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).