N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide

C30H30F3N5O7S — CID 10146365

About N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide

N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 10146365) has the molecular formula C30H30F3N5O7S and a molecular weight of 661.66 g/mol. Its IUPAC name is N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 10146365
• Molecular Formula: C30H30F3N5O7S
• Molecular Weight: 661.66 g/mol
• Exact Mass: 661.18
• IUPAC Name: N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide
• SMILES: COc1cc(OC)nc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CC[C@H](CNC[C@H](O)c3cccnc3)O4)cc2OC(F)(F)F)n1
• InChI: InChI=1S/C30H30F3N5O7S/c1-42-27-14-28(43-2)37-29(36-27)38-46(40,41)26-10-7-19(13-25(26)45-30(31,32)33)18-6-9-24-20(12-18)5-8-22(44-24)16-35-17-23(39)21-4-3-11-34-15-21/h3-4,6-7,9-15,22-23,35,39H,5,8,16-17H2,1-2H3,(H,36,37,38)/t22-,23+/m1/s1
• InChIKey: ISAFDBADQFAGBS-PKTZIBPZSA-N
• XLogP: 4.27
• TPSA: 154.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide (CID 10146365) is N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide is COc1cc(OC)nc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CC[C@H](CNC[C@H](O)c3cccnc3)O4)cc2OC(F)(F)F)n1.

What is the InChIKey of N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is ISAFDBADQFAGBS-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H30F3N5O7S/c1-42-27-14-28(43-2)37-29(36-27)38-46(40,41)26-10-7-19(13-25(26)45-30(31,32)33)18-6-9-24-20(12-18)5-8-22(44-24)16-35-17-23(39)21-4-3-11-34-15-21/h3-4,6-7,9-15,22-23,35,39H,5,8,16-17H2,1-2H3,(H,36,37,38)/t22-,23+/m1/s1.

What are the key properties of N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide?

N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 661.66 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethoxypyrimidin-2-yl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 10146365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).