N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide

C47H40Cl4N12O6S2 — CID 166091084

About N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide

N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide (PubChem CID 166091084) has the molecular formula C47H40Cl4N12O6S2 and a molecular weight of 1074.86 g/mol. Its IUPAC name is N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide
• PubChem CID: 166091084
• Molecular Formula: C47H40Cl4N12O6S2
• Molecular Weight: 1074.86 g/mol
• Exact Mass: 1072.14
• IUPAC Name: N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide
• SMILES: CC(c1cc(Cl)c(OCC(Cl)C(Cl)COc2c(Cl)cc(C(C)(C)n3cc(-c4ccc5nc(NS(C)(=O)=O)ncc5c4)cn3)cc2C#N)c(C#N)c1)n1cc(-c2ccc3cnc(NS(C)(=O)=O)nc3c2)cn1
• InChI: InChI=1S/C47H40Cl4N12O6S2/c1-26(62-22-34(20-56-62)28-6-7-29-18-54-46(59-42(29)14-28)61-71(5,66)67)30-11-31(16-52)43(37(48)13-30)68-24-39(50)40(51)25-69-44-32(17-53)12-36(15-38(44)49)47(2,3)63-23-35(21-57-63)27-8-9-41-33(10-27)19-55-45(58-41)60-70(4,64)65/h6-15,18-23,26,39-40H,24-25H2,1-5H3,(H,54,59,61)(H,55,58,60)
• InChIKey: UXXOBPMJYWFHEQ-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 245.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.86
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide?

The IUPAC name of N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide (CID 166091084) is N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide?

The canonical SMILES for N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide is CC(c1cc(Cl)c(OCC(Cl)C(Cl)COc2c(Cl)cc(C(C)(C)n3cc(-c4ccc5nc(NS(C)(=O)=O)ncc5c4)cn3)cc2C#N)c(C#N)c1)n1cc(-c2ccc3cnc(NS(C)(=O)=O)nc3c2)cn1.

What is the InChIKey of N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide?

The InChIKey is UXXOBPMJYWFHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40Cl4N12O6S2/c1-26(62-22-34(20-56-62)28-6-7-29-18-54-46(59-42(29)14-28)61-71(5,66)67)30-11-31(16-52)43(37(48)13-30)68-24-39(50)40(51)25-69-44-32(17-53)12-36(15-38(44)49)47(2,3)63-23-35(21-57-63)27-8-9-41-33(10-27)19-55-45(58-41)60-70(4,64)65/h6-15,18-23,26,39-40H,24-25H2,1-5H3,(H,54,59,61)(H,55,58,60).

What are the key properties of N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide?

N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide has a molecular weight of 1074.86 g/mol, XLogP of 9.16, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[2-[3-chloro-5-cyano-4-[2,3-dichloro-4-[2-chloro-6-cyano-4-[1-[4-[2-(methanesulfonamido)quinazolin-7-yl]pyrazol-1-yl]ethyl]phenoxy]butoxy]phenyl]propan-2-yl]pyrazol-4-yl]quinazolin-2-yl]methanesulfonamide is sourced from PubChem (CID 166091084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).