4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

C27H33N7O3S — CID 151136381

IUPAC4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c12
InChIInChI=1S/C27H33N7O3S/c1-32(2)38(35,36)22-11-7-20(8-12-22)23-17-28-25-24(23)26(37-4)31-27(30-25)29-21-9-5-19(6-10-21)18-34-15-13-33(3)14-16-34/h5-12,17H,13-16,18H2,1-4H3,(H2,28,29,30,31)
InChIKeyMVHGAHBKSNCJEL-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.37
Rot. Bonds8

About 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide

4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 151136381) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID151136381
Molecular FormulaC27H33N7O3S
Molecular Weight535.67 g/mol
Exact Mass535.24
IUPAC Name4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c12
InChIInChI=1S/C27H33N7O3S/c1-32(2)38(35,36)22-11-7-20(8-12-22)23-17-28-25-24(23)26(37-4)31-27(30-25)29-21-9-5-19(6-10-21)18-34-15-13-33(3)14-16-34/h5-12,17H,13-16,18H2,1-4H3,(H2,28,29,30,31)
InChIKeyMVHGAHBKSNCJEL-UHFFFAOYSA-N
XLogP3.37
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 151136381) is 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is COc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(S(=O)(=O)N(C)C)cc3)c12.
What is the InChIKey of 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MVHGAHBKSNCJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-32(2)38(35,36)22-11-7-20(8-12-22)23-17-28-25-24(23)26(37-4)31-27(30-25)29-21-9-5-19(6-10-21)18-34-15-13-33(3)14-16-34/h5-12,17H,13-16,18H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide?
4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 535.67 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 151136381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).