2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C29H35ClN6O3S — CID 154559626

About 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 154559626) has the molecular formula C29H35ClN6O3S and a molecular weight of 583.16 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 154559626
• Molecular Formula: C29H35ClN6O3S
• Molecular Weight: 583.16 g/mol
• Exact Mass: 582.22
• IUPAC Name: 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: CC1=NC(c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c(OC(C)C)cc2C)=CCCC1
• InChI: InChI=1S/C29H35ClN6O3S/c1-18(2)39-26-15-19(3)21(23-12-8-7-11-20(4)32-23)16-25(26)34-29-31-17-22(30)28(35-29)33-24-13-9-10-14-27(24)40(37,38)36(5)6/h9-10,12-18H,7-8,11H2,1-6H3,(H2,31,33,34,35)
• InChIKey: QCIYXQWFVKIXSM-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 108.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.16
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 154559626) is 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CC1=NC(c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c(OC(C)C)cc2C)=CCCC1.

What is the InChIKey of 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is QCIYXQWFVKIXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O3S/c1-18(2)39-26-15-19(3)21(23-12-8-7-11-20(4)32-23)16-25(26)34-29-31-17-22(30)28(35-29)33-24-13-9-10-14-27(24)40(37,38)36(5)6/h9-10,12-18H,7-8,11H2,1-6H3,(H2,31,33,34,35).

What are the key properties of 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 583.16 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 154559626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).