1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine

C51H53N11O4S — CID 143562574

About 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine

1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine (PubChem CID 143562574) has the molecular formula C51H53N11O4S and a molecular weight of 916.13 g/mol. Its IUPAC name is 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine
• PubChem CID: 143562574
• Molecular Formula: C51H53N11O4S
• Molecular Weight: 916.13 g/mol
• Exact Mass: 915.40
• IUPAC Name: 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine
• SMILES: CC(C)C(C)(c1ccc(-c2noc(C3(N)CC3)n2)cc1)c1ccc(OCc2nccc(CC(C)C(C)(c3ccc(-c4noc(C5(N)CC5)n4)cc3)c3ccc(OCc4nccs4)cn3)n2)cn1
• InChI: InChI=1S/C51H53N11O4S/c1-31(2)48(4,35-10-6-33(7-11-35)44-59-46(65-61-44)50(52)19-20-50)40-16-14-38(27-56-40)63-29-42-54-23-18-37(58-42)26-32(3)49(5,41-17-15-39(28-57-41)64-30-43-55-24-25-67-43)36-12-8-34(9-13-36)45-60-47(66-62-45)51(53)21-22-51/h6-18,23-25,27-28,31-32H,19-22,26,29-30,52-53H2,1-5H3
• InChIKey: ISZVPJAKMLRKBB-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 212.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.13
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine?

The IUPAC name of 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine (CID 143562574) is 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine.

What is the SMILES notation for 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine?

The canonical SMILES for 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine is CC(C)C(C)(c1ccc(-c2noc(C3(N)CC3)n2)cc1)c1ccc(OCc2nccc(CC(C)C(C)(c3ccc(-c4noc(C5(N)CC5)n4)cc3)c3ccc(OCc4nccs4)cn3)n2)cn1.

What is the InChIKey of 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine?

The InChIKey is ISZVPJAKMLRKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53N11O4S/c1-31(2)48(4,35-10-6-33(7-11-35)44-59-46(65-61-44)50(52)19-20-50)40-16-14-38(27-56-40)63-29-42-54-23-18-37(58-42)26-32(3)49(5,41-17-15-39(28-57-41)64-30-43-55-24-25-67-43)36-12-8-34(9-13-36)45-60-47(66-62-45)51(53)21-22-51/h6-18,23-25,27-28,31-32H,19-22,26,29-30,52-53H2,1-5H3.

What are the key properties of 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine?

1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine has a molecular weight of 916.13 g/mol, XLogP of 9.02, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[5-[[4-[3-[4-[5-(1-aminocyclopropyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-methyl-3-[5-(1,3-thiazol-2-ylmethoxy)-2-pyridinyl]butyl]pyrimidin-2-yl]methoxy]-2-pyridinyl]-3-methylbutan-2-yl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine is sourced from PubChem (CID 143562574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).