2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone

C24H31N7O3S — CID 123213176

IUPAC2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESO=C(CNc1ccccc1S(=O)(=O)N1CCCCC1)N1CCCC(Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C24H31N7O3S/c32-22(15-26-20-8-2-3-9-21(20)35(33,34)31-13-4-1-5-14-31)30-12-6-7-18(16-30)29-24-19-10-11-25-23(19)27-17-28-24/h2-3,8-11,17-18,26H,1,4-7,12-16H2,(H2,25,27,28,29)
InChIKeyBBUMYBYCRSBXPM-UHFFFAOYSA-N
MW497.63 g/mol
LogP2.65
Rot. Bonds7

About 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone

2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 123213176) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
PubChem CID123213176
Molecular FormulaC24H31N7O3S
Molecular Weight497.63 g/mol
Exact Mass497.22
IUPAC Name2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESO=C(CNc1ccccc1S(=O)(=O)N1CCCCC1)N1CCCC(Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C24H31N7O3S/c32-22(15-26-20-8-2-3-9-21(20)35(33,34)31-13-4-1-5-14-31)30-12-6-7-18(16-30)29-24-19-10-11-25-23(19)27-17-28-24/h2-3,8-11,17-18,26H,1,4-7,12-16H2,(H2,25,27,28,29)
InChIKeyBBUMYBYCRSBXPM-UHFFFAOYSA-N
XLogP2.65
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
CID 118890516
N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;2-[2-(piperidin-1-ylmethyl)anilino]-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 158685150
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
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
2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158993921
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-[2-(benzenesulfonyl)anilino]ethanone
CID 171353227
2-(2-fluoroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890657
7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone;hydrochloride
CID 159058070
(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
CID 118115901
2-[2-[[bis(2-methylpropyl)amino]methyl]anilino]-1-[(3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;N-cyclohexyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 160577939

Frequently Asked Questions

What is the IUPAC name of 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (CID 123213176) is 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is O=C(CNc1ccccc1S(=O)(=O)N1CCCCC1)N1CCCC(Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The InChIKey is BBUMYBYCRSBXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c32-22(15-26-20-8-2-3-9-21(20)35(33,34)31-13-4-1-5-14-31)30-12-6-7-18(16-30)29-24-19-10-11-25-23(19)27-17-28-24/h2-3,8-11,17-18,26H,1,4-7,12-16H2,(H2,25,27,28,29).
What are the key properties of 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 497.63 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 123213176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).