2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

C27H34N8O3S — CID 59605533

About 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 59605533) has the molecular formula C27H34N8O3S and a molecular weight of 550.69 g/mol. Its IUPAC name is 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
• PubChem CID: 59605533
• Molecular Formula: C27H34N8O3S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.25
• IUPAC Name: 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(C)(C)C(N)=O)CC4)cc3n2)c2cc[nH]c12
• InChI: InChI=1S/C27H34N8O3S/c1-27(2,26(28)36)35-8-6-33(7-9-35)16-17-14-20-22(39-17)24(34-10-12-38-13-11-34)32-23(31-20)19-15-30-25(37-3)21-18(19)4-5-29-21/h4-5,14-15,29H,6-13,16H2,1-3H3,(H2,28,36)
• InChIKey: BKJWGDRCYIYDFM-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 125.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

The IUPAC name of 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (CID 59605533) is 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

The canonical SMILES for 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is COc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(C)(C)C(N)=O)CC4)cc3n2)c2cc[nH]c12.

What is the InChIKey of 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

The InChIKey is BKJWGDRCYIYDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3S/c1-27(2,26(28)36)35-8-6-33(7-9-35)16-17-14-20-22(39-17)24(34-10-12-38-13-11-34)32-23(31-20)19-15-30-25(37-3)21-18(19)4-5-29-21/h4-5,14-15,29H,6-13,16H2,1-3H3,(H2,28,36).

What are the key properties of 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?

2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 550.69 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 59605533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).