N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C29H34N6O3S — CID 153465819

IUPACN-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(=O)N1CCC(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H34N6O3S/c1-20(36)34-15-12-22(13-16-34)21-8-10-24(11-9-21)31-28-30-19-23-14-17-35(27(23)32-28)26-7-5-6-25(18-26)33-39(37,38)29(2,3)4/h5-11,14,17-19,22,33H,12-13,15-16H2,1-4H3,(H,30,31,32)
InChIKeyJUXRXKWSQSOZTP-UHFFFAOYSA-N
MW546.70 g/mol
LogP5.43
Rot. Bonds6

About N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465819) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID153465819
Molecular FormulaC29H34N6O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC NameN-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(=O)N1CCC(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H34N6O3S/c1-20(36)34-15-12-22(13-16-34)21-8-10-24(11-9-21)31-28-30-19-23-14-17-35(27(23)32-28)26-7-5-6-25(18-26)33-39(37,38)29(2,3)4/h5-11,14,17-19,22,33H,12-13,15-16H2,1-4H3,(H,30,31,32)
InChIKeyJUXRXKWSQSOZTP-UHFFFAOYSA-N
XLogP5.43
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465741
N-[3-[2-(3,5-difluoro-4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465900
N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465913
N-[3-[2-[(6-fluoro-2-methyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465735
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 153465768
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 90721562
2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid
CID 68627694
N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465868

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465819) is N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CC(=O)N1CCC(c2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1.
What is the InChIKey of N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is JUXRXKWSQSOZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-20(36)34-15-12-22(13-16-34)21-8-10-24(11-9-21)31-28-30-19-23-14-17-35(27(23)32-28)26-7-5-6-25(18-26)33-39(37,38)29(2,3)4/h5-11,14,17-19,22,33H,12-13,15-16H2,1-4H3,(H,30,31,32).
What are the key properties of N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?
N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 546.70 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(1-acetylpiperidin-4-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).