4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide

C44H48F2N12O6S2 — CID 170037410

About 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide

4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide (PubChem CID 170037410) has the molecular formula C44H48F2N12O6S2 and a molecular weight of 943.08 g/mol. Its IUPAC name is 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide
• PubChem CID: 170037410
• Molecular Formula: C44H48F2N12O6S2
• Molecular Weight: 943.08 g/mol
• Exact Mass: 942.32
• IUPAC Name: 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide
• SMILES: CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)C(c2c(F)cccc2F)C(=O)N3CC2CC2N(C)S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)C(CC3CC3)C(=O)N4C)cc2)cc1
• InChI: InChI=1S/C44H48F2N12O6S2/c1-6-49-65(61,62)29-16-12-27(13-17-29)50-44-48-23-36-40(53-44)56(4)38(37-31(45)8-7-9-32(37)46)42(60)58(36)24-26-21-33(26)57(5)66(63,64)30-18-14-28(15-19-30)51-43-47-22-35-39(52-43)54(2)34(20-25-10-11-25)41(59)55(35)3/h7-9,12-19,22-23,25-26,33-34,38,49H,6,10-11,20-21,24H2,1-5H3,(H,47,51,52)(H,48,50,53)
• InChIKey: LCRFOASQNDDINI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 206.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.08
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide?

The IUPAC name of 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide (CID 170037410) is 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide.

What is the SMILES notation for 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide?

The canonical SMILES for 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)C(c2c(F)cccc2F)C(=O)N3CC2CC2N(C)S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)C(CC3CC3)C(=O)N4C)cc2)cc1.

What is the InChIKey of 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide?

The InChIKey is LCRFOASQNDDINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N12O6S2/c1-6-49-65(61,62)29-16-12-27(13-17-29)50-44-48-23-36-40(53-44)56(4)38(37-31(45)8-7-9-32(37)46)42(60)58(36)24-26-21-33(26)57(5)66(63,64)30-18-14-28(15-19-30)51-43-47-22-35-39(52-43)54(2)34(20-25-10-11-25)41(59)55(35)3/h7-9,12-19,22-23,25-26,33-34,38,49H,6,10-11,20-21,24H2,1-5H3,(H,47,51,52)(H,48,50,53).

What are the key properties of 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide?

4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide has a molecular weight of 943.08 g/mol, XLogP of 5.14, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[2-[[4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]phenyl]sulfonyl-methylamino]cyclopropyl]methyl]-7-(2,6-difluorophenyl)-8-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 170037410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).