5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile

C47H52ClN15O10S2 — CID 160584510

About 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile

5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile (PubChem CID 160584510) has the molecular formula C47H52ClN15O10S2 and a molecular weight of 1086.61 g/mol. Its IUPAC name is 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile
• PubChem CID: 160584510
• Molecular Formula: C47H52ClN15O10S2
• Molecular Weight: 1086.61 g/mol
• Exact Mass: 1085.32
• IUPAC Name: 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C#N)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1
• InChI: InChI=1S/C24H26N8O5S.C23H26ClN7O5S/c1-15(22(37-5)23-26-12-16(11-25)13-27-23)38(33,34)14-20-28-29-24(17-9-10-31(2)30-17)32(20)21-18(35-3)7-6-8-19(21)36-4;1-14(21(36-5)22-25-11-15(24)12-26-22)37(32,33)13-19-27-28-23(16-9-10-30(2)29-16)31(19)20-17(34-3)7-6-8-18(20)35-4/h6-10,12-13,15,22H,14H2,1-5H3;6-12,14,21H,13H2,1-5H3/t15-,22-;14-,21-/m00/s1
• InChIKey: RCFIGBDOUBJASQ-GKQHNWPMSA-N
• XLogP: 4.86
• TPSA: 296.07 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile?

The IUPAC name of 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile (CID 160584510) is 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C#N)cn2)nnc1-c1ccn(C)n1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1.

What is the InChIKey of 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile?

The InChIKey is RCFIGBDOUBJASQ-GKQHNWPMSA-N. The full InChI is InChI=1S/C24H26N8O5S.C23H26ClN7O5S/c1-15(22(37-5)23-26-12-16(11-25)13-27-23)38(33,34)14-20-28-29-24(17-9-10-31(2)30-17)32(20)21-18(35-3)7-6-8-19(21)36-4;1-14(21(36-5)22-25-11-15(24)12-26-22)37(32,33)13-19-27-28-23(16-9-10-30(2)29-16)31(19)20-17(34-3)7-6-8-18(20)35-4/h6-10,12-13,15,22H,14H2,1-5H3;6-12,14,21H,13H2,1-5H3/t15-,22-;14-,21-/m00/s1.

What are the key properties of 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile?

5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile has a molecular weight of 1086.61 g/mol, XLogP of 4.86, 20 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160584510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).