2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C24H31ClN8O2S — CID 58235552

About 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 58235552) has the molecular formula C24H31ClN8O2S and a molecular weight of 531.09 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 58235552
• Molecular Formula: C24H31ClN8O2S
• Molecular Weight: 531.09 g/mol
• Exact Mass: 530.20
• IUPAC Name: 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1nc(N2CC[C@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
• InChI: InChI=1S/C24H31ClN8O2S/c1-16-19(10-11-22(27-16)33-13-12-17(15-33)31(2)3)29-24-26-14-18(25)23(30-24)28-20-8-6-7-9-21(20)36(34,35)32(4)5/h6-11,14,17H,12-13,15H2,1-5H3,(H2,26,28,29,30)/t17-/m0/s1
• InChIKey: KPPNAPXPRQMZQU-KRWDZBQOSA-N
• XLogP: 3.71
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.09
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 58235552) is 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is Cc1nc(N2CC[C@H](N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.

What is the InChIKey of 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is KPPNAPXPRQMZQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31ClN8O2S/c1-16-19(10-11-22(27-16)33-13-12-17(15-33)31(2)3)29-24-26-14-18(25)23(30-24)28-20-8-6-7-9-21(20)36(34,35)32(4)5/h6-11,14,17H,12-13,15H2,1-5H3,(H2,26,28,29,30)/t17-/m0/s1.

What are the key properties of 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 531.09 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58235552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).