N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C30H36ClN7O4S — CID 162657139

About N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 162657139) has the molecular formula C30H36ClN7O4S and a molecular weight of 626.18 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 162657139
• Molecular Formula: C30H36ClN7O4S
• Molecular Weight: 626.18 g/mol
• Exact Mass: 625.22
• IUPAC Name: N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: COc1cc(NCc2ccc(CN3CCC(C)CC3)o2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
• InChI: InChI=1S/C30H36ClN7O4S/c1-20-12-14-38(15-13-20)19-23-10-9-22(42-23)17-32-21-8-11-27(28(16-21)41-2)35-30-33-18-24(31)29(36-30)34-25-6-4-5-7-26(25)37-43(3,39)40/h4-11,16,18,20,32,37H,12-15,17,19H2,1-3H3,(H2,33,34,35,36)
• InChIKey: YWPIKTGOUDUUCU-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 133.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.18
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 162657139) is N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(NCc2ccc(CN3CCC(C)CC3)o2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.

What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is YWPIKTGOUDUUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O4S/c1-20-12-14-38(15-13-20)19-23-10-9-22(42-23)17-32-21-8-11-27(28(16-21)41-2)35-30-33-18-24(31)29(36-30)34-25-6-4-5-7-26(25)37-43(3,39)40/h4-11,16,18,20,32,37H,12-15,17,19H2,1-3H3,(H2,33,34,35,36).

What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 626.18 g/mol, XLogP of 6.43, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[2-methoxy-4-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 162657139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).