(1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C31H33F3N10O5S — CID 156631497

About (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

(1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 156631497) has the molecular formula C31H33F3N10O5S and a molecular weight of 714.73 g/mol. Its IUPAC name is (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 156631497
• Molecular Formula: C31H33F3N10O5S
• Molecular Weight: 714.73 g/mol
• Exact Mass: 714.23
• IUPAC Name: (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: COc1ncc(-c2cnc(N(C(=O)OCC3(N)CC3)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1
• InChI: InChI=1S/C31H33F3N10O5S/c1-48-28-40-11-19(12-41-28)24-15-38-25(16-37-24)44(29(45)49-17-30(35)7-8-30)21-5-3-20(4-6-21)42-27-39-14-23(31(32,33)34)26(43-27)18-9-22(13-36-10-18)50(2,46)47/h9-16,20-21H,3-8,17,35H2,1-2H3,(H,39,42,43)
• InChIKey: RMNICHBHWVKCPS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 201.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.73
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 156631497) is (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ncc(-c2cnc(N(C(=O)OCC3(N)CC3)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1.

What is the InChIKey of (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is RMNICHBHWVKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N10O5S/c1-48-28-40-11-19(12-41-28)24-15-38-25(16-37-24)44(29(45)49-17-30(35)7-8-30)21-5-3-20(4-6-21)42-27-39-14-23(31(32,33)34)26(43-27)18-9-22(13-36-10-18)50(2,46)47/h9-16,20-21H,3-8,17,35H2,1-2H3,(H,39,42,43).

What are the key properties of (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

(1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 714.73 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclopropyl)methyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 156631497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).