N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide

C27H33N7O2S — CID 122438961

IUPACN-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide
SMILESCC1CN(c2ccc(Nc3ncc4ccn(C(C)c5ccccc5N(C)S(C)(=O)=O)c4n3)cc2)CCN1
InChIInChI=1S/C27H33N7O2S/c1-19-18-33(16-14-28-19)23-11-9-22(10-12-23)30-27-29-17-21-13-15-34(26(21)31-27)20(2)24-7-5-6-8-25(24)32(3)37(4,35)36/h5-13,15,17,19-20,28H,14,16,18H2,1-4H3,(H,29,30,31)
InChIKeyAGZXAWYIXSQQOQ-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.98
Rot. Bonds7

About N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide

N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 122438961) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide
PubChem CID122438961
Molecular FormulaC27H33N7O2S
Molecular Weight519.68 g/mol
Exact Mass519.24
IUPAC NameN-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide
SMILESCC1CN(c2ccc(Nc3ncc4ccn(C(C)c5ccccc5N(C)S(C)(=O)=O)c4n3)cc2)CCN1
InChIInChI=1S/C27H33N7O2S/c1-19-18-33(16-14-28-19)23-11-9-22(10-12-23)30-27-29-17-21-13-15-34(26(21)31-27)20(2)24-7-5-6-8-25(24)32(3)37(4,35)36/h5-13,15,17,19-20,28H,14,16,18H2,1-4H3,(H,29,30,31)
InChIKeyAGZXAWYIXSQQOQ-UHFFFAOYSA-N
XLogP3.98
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide
CID 144806832
7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 144806869
7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-(3-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 123341981
N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 140733094
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 166642383
N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
CID 153465927
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
6-(2-chlorophenyl)-8-methyl-2-[4-(3-methylpiperazin-1-yl)anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652846
6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899206

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide (CID 122438961) is N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide is CC1CN(c2ccc(Nc3ncc4ccn(C(C)c5ccccc5N(C)S(C)(=O)=O)c4n3)cc2)CCN1.
What is the InChIKey of N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide?
The InChIKey is AGZXAWYIXSQQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-19-18-33(16-14-28-19)23-11-9-22(10-12-23)30-27-29-17-21-13-15-34(26(21)31-27)20(2)24-7-5-6-8-25(24)32(3)37(4,35)36/h5-13,15,17,19-20,28H,14,16,18H2,1-4H3,(H,29,30,31).
What are the key properties of N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide?
N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 519.68 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 122438961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).