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

C18H19Cl2N7O — CID 67518327

IUPAC2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ncc12)[C@@H]1CCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C18H19Cl2N7O/c1-26(18-15-7-24-25-17(15)22-10-23-18)14-2-3-27(9-14)16(28)8-21-13-5-11(19)4-12(20)6-13/h4-7,10,14,21H,2-3,8-9H2,1H3,(H,22,23,24,25)/t14-/m1/s1
InChIKeyAUPSPKBRJUDEPC-CQSZACIVSA-N
MW420.30 g/mol
LogP2.81
Rot. Bonds5

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

2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone (PubChem CID 67518327) has the molecular formula C18H19Cl2N7O and a molecular weight of 420.30 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
PubChem CID67518327
Molecular FormulaC18H19Cl2N7O
Molecular Weight420.30 g/mol
Exact Mass419.10
IUPAC Name2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ncc12)[C@@H]1CCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C18H19Cl2N7O/c1-26(18-15-7-24-25-17(15)22-10-23-18)14-2-3-27(9-14)16(28)8-21-13-5-11(19)4-12(20)6-13/h4-7,10,14,21H,2-3,8-9H2,1H3,(H,22,23,24,25)/t14-/m1/s1
InChIKeyAUPSPKBRJUDEPC-CQSZACIVSA-N
XLogP2.81
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-1-[(3aS,7aR)-6-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylethanone
CID 168274958
4-[4-(3-chlorophenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 2422329
Btk IN-1
CID 50924632
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3,5-dichlorophenylamino)acetamide
CID 51001247
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-5-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063487
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67066715
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67066723
(2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969590
3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 67986446
(2R)-2-(3,5-dichloroanilino)-3-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
CID 68063657
2-(3,5-dichloroanilino)-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 68064271
2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 68064279

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone (CID 67518327) is 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone is CN(c1ncnc2[nH]ncc12)[C@@H]1CCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone?
The InChIKey is AUPSPKBRJUDEPC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19Cl2N7O/c1-26(18-15-7-24-25-17(15)22-10-23-18)14-2-3-27(9-14)16(28)8-21-13-5-11(19)4-12(20)6-13/h4-7,10,14,21H,2-3,8-9H2,1H3,(H,22,23,24,25)/t14-/m1/s1.
What are the key properties of 2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone?
2-(3,5-dichloroanilino)-1-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone has a molecular weight of 420.30 g/mol, XLogP of 2.81, 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-[(3R)-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67518327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).