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

C29H35N7O3S — CID 153465724

IUPAC2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H35N7O3S/c1-29(2,3)40(38,39)33-24-6-5-7-25(19-24)36-13-12-22-20-30-28(32-27(22)36)31-23-10-8-21(9-11-23)18-26(37)35-16-14-34(4)15-17-35/h5-13,19-20,33H,14-18H2,1-4H3,(H,30,31,32)
InChIKeyOSMIHIGWWBYGTG-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.02
Rot. Bonds7

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

2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (PubChem CID 153465724) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
PubChem CID153465724
Molecular FormulaC29H35N7O3S
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC Name2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H35N7O3S/c1-29(2,3)40(38,39)33-24-6-5-7-25(19-24)36-13-12-22-20-30-28(32-27(22)36)31-23-10-8-21(9-11-23)18-26(37)35-16-14-34(4)15-17-35/h5-13,19-20,33H,14-18H2,1-4H3,(H,30,31,32)
InChIKeyOSMIHIGWWBYGTG-UHFFFAOYSA-N
XLogP4.02
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (CID 153465724) is 2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is CN1CCN(C(=O)Cc2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2)CC1.
What is the InChIKey of 2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The InChIKey is OSMIHIGWWBYGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-29(2,3)40(38,39)33-24-6-5-7-25(19-24)36-13-12-22-20-30-28(32-27(22)36)31-23-10-8-21(9-11-23)18-26(37)35-16-14-34(4)15-17-35/h5-13,19-20,33H,14-18H2,1-4H3,(H,30,31,32).
What are the key properties of 2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
2-methyl-N-[3-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide has a molecular weight of 561.71 g/mol, XLogP of 4.02, 7 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-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 153465724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).