N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C25H30ClN7O3S — CID 167134281

About N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 167134281) has the molecular formula C25H30ClN7O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 167134281
• Molecular Formula: C25H30ClN7O3S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: CCN(C)CCCOc1cccc(Nc2nc(Nc3ccccc3NS(C)(=O)=O)c3c(Cl)c[nH]c3n2)c1
• InChI: InChI=1S/C25H30ClN7O3S/c1-4-33(2)13-8-14-36-18-10-7-9-17(15-18)28-25-30-23-22(19(26)16-27-23)24(31-25)29-20-11-5-6-12-21(20)32-37(3,34)35/h5-7,9-12,15-16,32H,4,8,13-14H2,1-3H3,(H3,27,28,29,30,31)
• InChIKey: VPMPVKUZWXPBSF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 124.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 167134281) is N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CCN(C)CCCOc1cccc(Nc2nc(Nc3ccccc3NS(C)(=O)=O)c3c(Cl)c[nH]c3n2)c1.

What is the InChIKey of N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is VPMPVKUZWXPBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3S/c1-4-33(2)13-8-14-36-18-10-7-9-17(15-18)28-25-30-23-22(19(26)16-27-23)24(31-25)29-20-11-5-6-12-21(20)32-37(3,34)35/h5-7,9-12,15-16,32H,4,8,13-14H2,1-3H3,(H3,27,28,29,30,31).

What are the key properties of N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 544.08 g/mol, XLogP of 5.19, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 167134281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).