2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide

C121H129F11N34O5S5 — CID 160899260

About 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide

2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide (PubChem CID 160899260) has the molecular formula C121H129F11N34O5S5 and a molecular weight of 2508.91 g/mol. Its IUPAC name is 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide
• PubChem CID: 160899260
• Molecular Formula: C121H129F11N34O5S5
• Molecular Weight: 2508.91 g/mol
• Exact Mass: 2506.93
• IUPAC Name: 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide
• SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(C3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1
• InChI: InChI=1S/C25H26F2N6OS.C25H28FN7OS.C24H25F4N7OS.C24H24F3N7OS.C23H26FN7OS/c1-13-8-22(33-32-13)30-21-10-19(15-11-25(27,12-15)16-4-5-16)29-24(31-21)35-20-7-6-17(9-18(20)26)28-23(34)14-2-3-14;1-15-10-21(32-31-15)28-20-12-22(33-13-25(26,14-33)17-4-5-17)30-24(29-20)35-19-8-6-18(7-9-19)27-23(34)11-16-2-3-16;1-14-10-19(34-33-14)30-18-11-20(35-12-23(25,13-35)15-2-3-15)32-22(31-18)37-17-6-4-16(5-7-17)29-21(36)8-9-24(26,27)28;1-13-8-19(33-32-13)29-18-9-20(34-11-23(25,12-34)14-2-3-14)31-22(30-18)36-16-6-4-15(5-7-16)28-21(35)17-10-24(17,26)27;1-3-21(32)25-16-6-8-17(9-7-16)33-22-27-18(26-19-10-14(2)29-30-19)11-20(28-22)31-12-23(24,13-31)15-4-5-15/h6-10,14-16H,2-5,11-12H2,1H3,(H,28,34)(H2,29,30,31,32,33);6-10,12,16-17H,2-5,11,13-14H2,1H3,(H,27,34)(H2,28,29,30,31,32);4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,29,36)(H2,30,31,32,33,34);4-9,14,17H,2-3,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33);6-11,15H,3-5,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)
• InChIKey: SPGYDSBGDRDPQG-UHFFFAOYSA-N
• XLogP: 26.21
• TPSA: 490.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 42
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2508.91
LogP ≤ 5	26.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide?

The IUPAC name of 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide (CID 160899260) is 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide.

What is the SMILES notation for 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide?

The canonical SMILES for 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(C3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.

What is the InChIKey of 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide?

The InChIKey is SPGYDSBGDRDPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6OS.C25H28FN7OS.C24H25F4N7OS.C24H24F3N7OS.C23H26FN7OS/c1-13-8-22(33-32-13)30-21-10-19(15-11-25(27,12-15)16-4-5-16)29-24(31-21)35-20-7-6-17(9-18(20)26)28-23(34)14-2-3-14;1-15-10-21(32-31-15)28-20-12-22(33-13-25(26,14-33)17-4-5-17)30-24(29-20)35-19-8-6-18(7-9-19)27-23(34)11-16-2-3-16;1-14-10-19(34-33-14)30-18-11-20(35-12-23(25,13-35)15-2-3-15)32-22(31-18)37-17-6-4-16(5-7-17)29-21(36)8-9-24(26,27)28;1-13-8-19(33-32-13)29-18-9-20(34-11-23(25,12-34)14-2-3-14)31-22(30-18)36-16-6-4-15(5-7-16)28-21(35)17-10-24(17,26)27;1-3-21(32)25-16-6-8-17(9-7-16)33-22-27-18(26-19-10-14(2)29-30-19)11-20(28-22)31-12-23(24,13-31)15-4-5-15/h6-10,14-16H,2-5,11-12H2,1H3,(H,28,34)(H2,29,30,31,32,33);6-10,12,16-17H,2-5,11,13-14H2,1H3,(H,27,34)(H2,28,29,30,31,32);4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,29,36)(H2,30,31,32,33,34);4-9,14,17H,2-3,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33);6-11,15H,3-5,12-13H2,1-2H3,(H,25,32)(H2,26,27,28,29,30).

What are the key properties of 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide?

2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide has a molecular weight of 2508.91 g/mol, XLogP of 26.21, 42 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide is sourced from PubChem (CID 160899260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).