2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C27H31F3N6O4S2 — CID 170317854

About 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 170317854) has the molecular formula C27H31F3N6O4S2 and a molecular weight of 624.71 g/mol. Its IUPAC name is 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
• PubChem CID: 170317854
• Molecular Formula: C27H31F3N6O4S2
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.18
• IUPAC Name: 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
• SMILES: CCc1nc(N2C[C@H]3C[C@@H]2CN3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)OCCS3(=O)=O)n1
• InChI: InChI=1S/C27H31F3N6O4S2/c1-3-19-20(4-5-23(32-19)36-14-16-10-17(36)13-35(16)6-7-37)33-26-31-12-18(27(28,29)30)24(34-26)21-11-22-25(41-21)15(2)40-8-9-42(22,38)39/h4-5,11-12,15-17,37H,3,6-10,13-14H2,1-2H3,(H,31,33,34)/t15?,16-,17-/m1/s1
• InChIKey: IIXHHJJTFJCPHY-YJEKIOLLSA-N
• XLogP: 4.05
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?

The IUPAC name of 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 170317854) is 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

What is the SMILES notation for 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?

The canonical SMILES for 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is CCc1nc(N2C[C@H]3C[C@@H]2CN3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(C)OCCS3(=O)=O)n1.

What is the InChIKey of 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?

The InChIKey is IIXHHJJTFJCPHY-YJEKIOLLSA-N. The full InChI is InChI=1S/C27H31F3N6O4S2/c1-3-19-20(4-5-23(32-19)36-14-16-10-17(36)13-35(16)6-7-37)33-26-31-12-18(27(28,29)30)24(34-26)21-11-22-25(41-21)15(2)40-8-9-42(22,38)39/h4-5,11-12,15-17,37H,3,6-10,13-14H2,1-2H3,(H,31,33,34)/t15?,16-,17-/m1/s1.

What are the key properties of 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?

2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 624.71 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 170317854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).