2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide

C29H29N9O4S — CID 164619420

About 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide

2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (PubChem CID 164619420) has the molecular formula C29H29N9O4S and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
• PubChem CID: 164619420
• Molecular Formula: C29H29N9O4S
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.21
• IUPAC Name: 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
• SMILES: NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5s4)CC3)oc12
• InChI: InChI=1S/C29H29N9O4S/c30-25(39)20-3-1-2-17-12-22(42-23(17)20)28(40)38-6-4-36(5-7-38)16-19-13-21-24(43-19)27(37-8-10-41-11-9-37)35-26(34-21)18-14-32-29(31)33-15-18/h1-3,12-15H,4-11,16H2,(H2,30,39)(H2,31,32,33)
• InChIKey: WARUZPFHLRLCHE-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 169.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?

The IUPAC name of 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (CID 164619420) is 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide.

What is the SMILES notation for 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?

The canonical SMILES for 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5s4)CC3)oc12.

What is the InChIKey of 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?

The InChIKey is WARUZPFHLRLCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O4S/c30-25(39)20-3-1-2-17-12-22(42-23(17)20)28(40)38-6-4-36(5-7-38)16-19-13-21-24(43-19)27(37-8-10-41-11-9-37)35-26(34-21)18-14-32-29(31)33-15-18/h1-3,12-15H,4-11,16H2,(H2,30,39)(H2,31,32,33).

What are the key properties of 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?

2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide has a molecular weight of 599.68 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 164619420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).