4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid

C30H35FN8O3 — CID 139464265

About 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 139464265) has the molecular formula C30H35FN8O3 and a molecular weight of 574.66 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid
• PubChem CID: 139464265
• Molecular Formula: C30H35FN8O3
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.28
• IUPAC Name: 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1ncnc2cccnc12
• InChI: InChI=1S/C30H35FN8O3/c31-22-17-24(19-32-18-22)42-16-15-39(13-2-1-6-23-9-8-21-5-3-12-34-28(21)37-23)14-10-26(30(40)41)38-29-27-25(35-20-36-29)7-4-11-33-27/h4,7-9,11,17-20,26H,1-3,5-6,10,12-16H2,(H,34,37)(H,40,41)(H,35,36,38)
• InChIKey: TUOYFCDKLKOBCE-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?

The IUPAC name of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid (CID 139464265) is 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid.

What is the SMILES notation for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?

The canonical SMILES for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1ncnc2cccnc12.

What is the InChIKey of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?

The InChIKey is TUOYFCDKLKOBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O3/c31-22-17-24(19-32-18-22)42-16-15-39(13-2-1-6-23-9-8-21-5-3-12-34-28(21)37-23)14-10-26(30(40)41)38-29-27-25(35-20-36-29)7-4-11-33-27/h4,7-9,11,17-20,26H,1-3,5-6,10,12-16H2,(H,34,37)(H,40,41)(H,35,36,38).

What are the key properties of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 574.66 g/mol, XLogP of 3.97, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).