4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

C27H38N6O3S — CID 139463613

About 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 139463613) has the molecular formula C27H38N6O3S and a molecular weight of 526.71 g/mol. Its IUPAC name is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139463613
• Molecular Formula: C27H38N6O3S
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.27
• IUPAC Name: 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
• SMILES: COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2sc(C)cc12)C(=O)O
• InChI: InChI=1S/C27H38N6O3S/c1-18(36-3)16-33(13-5-4-8-21-10-9-20-7-6-12-28-24(20)31-21)14-11-23(27(34)35)32-25-22-15-19(2)37-26(22)30-17-29-25/h9-10,15,17-18,23H,4-8,11-14,16H2,1-3H3,(H,28,31)(H,34,35)(H,29,30,32)
• InChIKey: XHEURWHMASHVBH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (CID 139463613) is 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.

What is the SMILES notation for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?

The canonical SMILES for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is COC(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2sc(C)cc12)C(=O)O.

What is the InChIKey of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?

The InChIKey is XHEURWHMASHVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3S/c1-18(36-3)16-33(13-5-4-8-21-10-9-20-7-6-12-28-24(20)31-21)14-11-23(27(34)35)32-25-22-15-19(2)37-26(22)30-17-29-25/h9-10,15,17-18,23H,4-8,11-14,16H2,1-3H3,(H,28,31)(H,34,35)(H,29,30,32).

What are the key properties of 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 526.71 g/mol, XLogP of 4.37, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).