4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide

C43H50ClF2N7O4S — CID 157237685

About 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide

4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide (PubChem CID 157237685) has the molecular formula C43H50ClF2N7O4S and a molecular weight of 834.43 g/mol. Its IUPAC name is 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide
• PubChem CID: 157237685
• Molecular Formula: C43H50ClF2N7O4S
• Molecular Weight: 834.43 g/mol
• Exact Mass: 833.33
• IUPAC Name: 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1cc(C(=O)CCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c(Cl)cc1F
• InChI: InChI=1S/C43H50ClF2N7O4S/c1-4-39-34(42(50-31-13-17-57-18-14-31)35-23-48-53(5-2)43(35)51-39)24-49-58(55,56)41-21-33(36(44)22-38(41)46)40(54)12-10-28-9-11-37(45)32(20-28)30-8-6-7-29(19-30)26-52-16-15-47-27(3)25-52/h6-9,11,19-23,27,31,47,49H,4-5,10,12-18,24-26H2,1-3H3,(H,50,51)/t27-/m0/s1
• InChIKey: PSAVZQZNAHKGHY-MHZLTWQESA-N
• XLogP: 7.29
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.43
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide (CID 157237685) is 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1cc(C(=O)CCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c(Cl)cc1F.

What is the InChIKey of 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide?

The InChIKey is PSAVZQZNAHKGHY-MHZLTWQESA-N. The full InChI is InChI=1S/C43H50ClF2N7O4S/c1-4-39-34(42(50-31-13-17-57-18-14-31)35-23-48-53(5-2)43(35)51-39)24-49-58(55,56)41-21-33(36(44)22-38(41)46)40(54)12-10-28-9-11-37(45)32(20-28)30-8-6-7-29(19-30)26-52-16-15-47-27(3)25-52/h6-9,11,19-23,27,31,47,49H,4-5,10,12-18,24-26H2,1-3H3,(H,50,51)/t27-/m0/s1.

What are the key properties of 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide?

4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide has a molecular weight of 834.43 g/mol, XLogP of 7.29, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-fluoro-5-[3-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]propanoyl]benzenesulfonamide is sourced from PubChem (CID 157237685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).