N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C28H31ClN6O4S2 — CID 162647416

About N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 162647416) has the molecular formula C28H31ClN6O4S2 and a molecular weight of 615.18 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 162647416
• Molecular Formula: C28H31ClN6O4S2
• Molecular Weight: 615.18 g/mol
• Exact Mass: 614.15
• IUPAC Name: N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: COc1cc(SCc2ccc(CN3CCCC3)o2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
• InChI: InChI=1S/C28H31ClN6O4S2/c1-38-26-15-21(40-18-20-10-9-19(39-20)17-35-13-5-6-14-35)11-12-25(26)32-28-30-16-22(29)27(33-28)31-23-7-3-4-8-24(23)34-41(2,36)37/h3-4,7-12,15-16,34H,5-6,13-14,17-18H2,1-2H3,(H2,30,31,32,33)
• InChIKey: QOEFDQQUMQBVOB-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 121.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.18
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 162647416) is N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(SCc2ccc(CN3CCCC3)o2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.

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

The InChIKey is QOEFDQQUMQBVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O4S2/c1-38-26-15-21(40-18-20-10-9-19(39-20)17-35-13-5-6-14-35)11-12-25(26)32-28-30-16-22(29)27(33-28)31-23-7-3-4-8-24(23)34-41(2,36)37/h3-4,7-12,15-16,34H,5-6,13-14,17-18H2,1-2H3,(H2,30,31,32,33).

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

N-[2-[[5-chloro-2-[2-methoxy-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 615.18 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 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-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 162647416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).