N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide

C24H20F3N7O3S — CID 123361329

About N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide

N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 123361329) has the molecular formula C24H20F3N7O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
• PubChem CID: 123361329
• Molecular Formula: C24H20F3N7O3S
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.13
• IUPAC Name: N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
• SMILES: [H]/N=C/C(CNCC)=N/c1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12
• InChI: InChI=1S/C24H20F3N7O3S/c1-2-29-10-13(9-28)33-24-19-14(11-30-23(19)31-12-32-24)22(35)20-16(26)7-8-17(21(20)27)34-38(36,37)18-6-4-3-5-15(18)25/h3-9,11-12,28-29,34H,2,10H2,1H3,(H,30,31,32)/b28-9+,33-13-
• InChIKey: BCTUXBZVPYSOMX-PAYMWJKPSA-N
• XLogP: 3.74
• TPSA: 153.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?

The IUPAC name of N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide (CID 123361329) is N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?

The canonical SMILES for N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide is [H]/N=C/C(CNCC)=N/c1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12.

What is the InChIKey of N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?

The InChIKey is BCTUXBZVPYSOMX-PAYMWJKPSA-N. The full InChI is InChI=1S/C24H20F3N7O3S/c1-2-29-10-13(9-28)33-24-19-14(11-30-23(19)31-12-32-24)22(35)20-16(26)7-8-17(21(20)27)34-38(36,37)18-6-4-3-5-15(18)25/h3-9,11-12,28-29,34H,2,10H2,1H3,(H,30,31,32)/b28-9+,33-13-.

What are the key properties of N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide?

N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 543.53 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[1-(ethylamino)-3-iminopropan-2-ylidene]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 123361329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).