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

C32H37Cl4N9O2 — CID 158351651

IUPAC1-[(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
SMILESN[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20Cl2N6O.C13H17Cl2N3O/c20-12-6-13(21)8-15(7-12)23-9-17(28)27-5-1-2-14(10-27)26-19-16-3-4-22-18(16)24-11-25-19;14-9-4-10(15)6-12(5-9)17-7-13(19)18-3-1-2-11(16)8-18/h3-4,6-8,11,14,23H,1-2,5,9-10H2,(H2,22,24,25,26);4-6,11,17H,1-3,7-8,16H2/t14-;11-/m00/s1
InChIKeyGSJVAAHJDPKSEX-YLLOQBOYSA-N
MW721.52 g/mol
LogP6.13
Rot. Bonds8

About 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

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 (PubChem CID 158351651) has the molecular formula C32H37Cl4N9O2 and a molecular weight of 721.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158351651
Molecular FormulaC32H37Cl4N9O2
Molecular Weight721.52 g/mol
Exact Mass719.18
IUPAC Name1-[(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
SMILESN[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20Cl2N6O.C13H17Cl2N3O/c20-12-6-13(21)8-15(7-12)23-9-17(28)27-5-1-2-14(10-27)26-19-16-3-4-22-18(16)24-11-25-19;14-9-4-10(15)6-12(5-9)17-7-13(19)18-3-1-2-11(16)8-18/h3-4,6-8,11,14,23H,1-2,5,9-10H2,(H2,22,24,25,26);4-6,11,17H,1-3,7-8,16H2/t14-;11-/m00/s1
InChIKeyGSJVAAHJDPKSEX-YLLOQBOYSA-N
XLogP6.13
TPSA144.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.52
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906701
2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118906828
2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56968326
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906710
2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 123213176
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
(2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one
CID 56969864
(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
CID 118115901
N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone
CID 159209801

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.O=C(CNc1cc(Cl)cc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 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?
The InChIKey is GSJVAAHJDPKSEX-YLLOQBOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O.C13H17Cl2N3O/c20-12-6-13(21)8-15(7-12)23-9-17(28)27-5-1-2-14(10-27)26-19-16-3-4-22-18(16)24-11-25-19;14-9-4-10(15)6-12(5-9)17-7-13(19)18-3-1-2-11(16)8-18/h3-4,6-8,11,14,23H,1-2,5,9-10H2,(H2,22,24,25,26);4-6,11,17H,1-3,7-8,16H2/t14-;11-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 721.52 g/mol, XLogP of 6.13, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158351651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).