N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C23H21Cl2N7O2S — CID 172512316

About N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 172512316) has the molecular formula C23H21Cl2N7O2S and a molecular weight of 530.44 g/mol. Its IUPAC name is N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• PubChem CID: 172512316
• Molecular Formula: C23H21Cl2N7O2S
• Molecular Weight: 530.44 g/mol
• Exact Mass: 529.09
• IUPAC Name: N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• SMILES: Cc1cc2cnc(-c3nc4cc(Cl)c(Cl)cc4n3C)nc2n1Cc1cccnc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C23H21Cl2N7O2S/c1-13-8-15-11-27-20(23-28-18-9-16(24)17(25)10-19(18)30(23)2)29-22(15)32(13)12-14-6-5-7-26-21(14)31(3)35(4,33)34/h5-11H,12H2,1-4H3
• InChIKey: UUVFIBJFMGQVRT-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 98.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 172512316) is N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is Cc1cc2cnc(-c3nc4cc(Cl)c(Cl)cc4n3C)nc2n1Cc1cccnc1N(C)S(C)(=O)=O.

What is the InChIKey of N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The InChIKey is UUVFIBJFMGQVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7O2S/c1-13-8-15-11-27-20(23-28-18-9-16(24)17(25)10-19(18)30(23)2)29-22(15)32(13)12-14-6-5-7-26-21(14)31(3)35(4,33)34/h5-11H,12H2,1-4H3.

What are the key properties of N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 530.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 172512316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).