4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole

C28H28N8OS — CID 118388487

About 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole

4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole (PubChem CID 118388487) has the molecular formula C28H28N8OS and a molecular weight of 524.65 g/mol. Its IUPAC name is 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole
• PubChem CID: 118388487
• Molecular Formula: C28H28N8OS
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.21
• IUPAC Name: 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole
• SMILES: COc1nc(-c2cc3c(-c4nc(N5CCC6CNCCC65)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1
• InChI: InChI=1S/C28H28N8OS/c1-37-28-34-22(14-38-28)20-10-18-17(4-8-31-25(18)32-20)26-33-21-13-30-12-19(15-2-3-15)24(21)27(35-26)36-9-6-16-11-29-7-5-23(16)36/h4,8,10,12-16,23,29H,2-3,5-7,9,11H2,1H3,(H,31,32)
• InChIKey: XBCZSLOVGCTZLV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole?

The IUPAC name of 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole (CID 118388487) is 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole.

What is the SMILES notation for 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole?

The canonical SMILES for 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole is COc1nc(-c2cc3c(-c4nc(N5CCC6CNCCC65)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1.

What is the InChIKey of 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole?

The InChIKey is XBCZSLOVGCTZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8OS/c1-37-28-34-22(14-38-28)20-10-18-17(4-8-31-25(18)32-20)26-33-21-13-30-12-19(15-2-3-15)24(21)27(35-26)36-9-6-16-11-29-7-5-23(16)36/h4,8,10,12-16,23,29H,2-3,5-7,9,11H2,1H3,(H,31,32).

What are the key properties of 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole?

4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole has a molecular weight of 524.65 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methoxy-1,3-thiazole is sourced from PubChem (CID 118388487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).