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

C27H33N7O2S — CID 148848831

IUPAC2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
SMILESCN1CCN(c2cccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)c2)CC1
InChIInChI=1S/C27H33N7O2S/c1-27(2,3)37(35,36)31-22-8-6-10-24(18-22)34-12-11-20-19-28-26(30-25(20)34)29-21-7-5-9-23(17-21)33-15-13-32(4)14-16-33/h5-12,17-19,31H,13-16H2,1-4H3,(H,28,29,30)
InChIKeyOXAARKIMNYWSMN-UHFFFAOYSA-N
MW519.68 g/mol
LogP4.46
Rot. Bonds6

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

2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (PubChem CID 148848831) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
PubChem CID148848831
Molecular FormulaC27H33N7O2S
Molecular Weight519.68 g/mol
Exact Mass519.24
IUPAC Name2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
SMILESCN1CCN(c2cccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)c2)CC1
InChIInChI=1S/C27H33N7O2S/c1-27(2,3)37(35,36)31-22-8-6-10-24(18-22)34-12-11-20-19-28-26(30-25(20)34)29-21-7-5-9-23(17-21)33-15-13-32(4)14-16-33/h5-12,17-19,31H,13-16H2,1-4H3,(H,28,29,30)
InChIKeyOXAARKIMNYWSMN-UHFFFAOYSA-N
XLogP4.46
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (CID 148848831) is 2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is CN1CCN(c2cccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)c2)CC1.
What is the InChIKey of 2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The InChIKey is OXAARKIMNYWSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-27(2,3)37(35,36)31-22-8-6-10-24(18-22)34-12-11-20-19-28-26(30-25(20)34)29-21-7-5-9-23(17-21)33-15-13-32(4)14-16-33/h5-12,17-19,31H,13-16H2,1-4H3,(H,28,29,30).
What are the key properties of 2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide has a molecular weight of 519.68 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 148848831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).