1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C24H24ClN9O5S — CID 134541020

About 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134541020) has the molecular formula C24H24ClN9O5S and a molecular weight of 586.03 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134541020
• Molecular Formula: C24H24ClN9O5S
• Molecular Weight: 586.03 g/mol
• Exact Mass: 585.13
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1ncnc2cc[nH]c12
• InChI: InChI=1S/C24H24ClN9O5S/c1-13(21(39-4)22-27-10-14(25)11-28-22)40(35,36)33-24-32-31-23(19-18-15(8-9-26-18)29-12-30-19)34(24)20-16(37-2)6-5-7-17(20)38-3/h5-13,21,26H,1-4H3,(H,32,33)
• InChIKey: SGKPPHAVPMQWAW-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 171.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.03
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134541020) is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1-c1ncnc2cc[nH]c12.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is SGKPPHAVPMQWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN9O5S/c1-13(21(39-4)22-27-10-14(25)11-28-22)40(35,36)33-24-32-31-23(19-18-15(8-9-26-18)29-12-30-19)34(24)20-16(37-2)6-5-7-17(20)38-3/h5-13,21,26H,1-4H3,(H,32,33).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 586.03 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134541020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).