[4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate

C31H39N7O6S — CID 137354592

About [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate

[4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate (PubChem CID 137354592) has the molecular formula C31H39N7O6S and a molecular weight of 637.76 g/mol. Its IUPAC name is [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate
• PubChem CID: 137354592
• Molecular Formula: C31H39N7O6S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.27
• IUPAC Name: [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate
• SMILES: COC(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(COS(C)(=O)=O)n4)c4ccccc43)cn12
• InChI: InChI=1S/C31H39N7O6S/c1-30(2,3)24-16-25(34-26(33-24)18-43-45(7,40)41)35-29(39)32-22-13-14-23(21-11-9-8-10-20(21)22)44-19-12-15-27-36-37-28(38(27)17-19)31(4,5)42-6/h8-12,15-17,22-23H,13-14,18H2,1-7H3,(H2,32,33,34,35,39)/t22-,23+/m0/s1
• InChIKey: SGISTNWKGWDIOF-XZOQPEGZSA-N
• XLogP: 4.95
• TPSA: 158.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate?

The IUPAC name of [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate (CID 137354592) is [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate.

What is the SMILES notation for [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate?

The canonical SMILES for [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate is COC(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(COS(C)(=O)=O)n4)c4ccccc43)cn12.

What is the InChIKey of [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate?

The InChIKey is SGISTNWKGWDIOF-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H39N7O6S/c1-30(2,3)24-16-25(34-26(33-24)18-43-45(7,40)41)35-29(39)32-22-13-14-23(21-11-9-8-10-20(21)22)44-19-12-15-27-36-37-28(38(27)17-19)31(4,5)42-6/h8-12,15-17,22-23H,13-14,18H2,1-7H3,(H2,32,33,34,35,39)/t22-,23+/m0/s1.

What are the key properties of [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate?

[4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate has a molecular weight of 637.76 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 137354592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).