1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C22H29ClN8O6S — CID 139509036

About 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139509036) has the molecular formula C22H29ClN8O6S and a molecular weight of 569.04 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139509036
• Molecular Formula: C22H29ClN8O6S
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.16
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@@H]1CC[C@@H](OC)C1
• InChI: InChI=1S/C22H29ClN8O6S/c1-12(17(35-3)18-24-9-14(23)10-25-18)38(32,33)30-22-29-28-19(13-6-7-15(8-13)34-2)31(22)16-20(36-4)26-11-27-21(16)37-5/h9-13,15,17H,6-8H2,1-5H3,(H,29,30)/t12?,13-,15-,17?/m1/s1
• InChIKey: WQXKXZCHYSXPSK-PTSUJKEJSA-N
• XLogP: 2.32
• TPSA: 165.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139509036) is 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@@H]1CC[C@@H](OC)C1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is WQXKXZCHYSXPSK-PTSUJKEJSA-N. The full InChI is InChI=1S/C22H29ClN8O6S/c1-12(17(35-3)18-24-9-14(23)10-25-18)38(32,33)30-22-29-28-19(13-6-7-15(8-13)34-2)31(22)16-20(36-4)26-11-27-21(16)37-5/h9-13,15,17H,6-8H2,1-5H3,(H,29,30)/t12?,13-,15-,17?/m1/s1.

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 569.04 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1R,3R)-3-methoxycyclopentyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139509036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).