3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)

C32H37F6N7O8 — CID 86639118

About 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86639118) has the molecular formula C32H37F6N7O8 and a molecular weight of 761.68 g/mol. Its IUPAC name is 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86639118
• Molecular Formula: C32H37F6N7O8
• Molecular Weight: 761.68 g/mol
• Exact Mass: 761.26
• IUPAC Name: 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1c(NCCCc2ccc3c(n2)NCCC3)ncnc1NCC(NC(=O)OCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35N7O4.2C2HF3O2/c1-2-22-25(30-15-7-11-21-13-12-20-10-6-14-29-24(20)34-21)32-18-33-26(22)31-16-23(27(36)37)35-28(38)39-17-19-8-4-3-5-9-19;2*3-2(4,5)1(6)7/h3-5,8-9,12-13,18,23H,2,6-7,10-11,14-17H2,1H3,(H,29,34)(H,35,38)(H,36,37)(H2,30,31,32,33);2*(H,6,7)
• InChIKey: GXCYYGZQRNHBHW-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 224.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 86639118) is 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is CCc1c(NCCCc2ccc3c(n2)NCCC3)ncnc1NCC(NC(=O)OCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GXCYYGZQRNHBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4.2C2HF3O2/c1-2-22-25(30-15-7-11-21-13-12-20-10-6-14-29-24(20)34-21)32-18-33-26(22)31-16-23(27(36)37)35-28(38)39-17-19-8-4-3-5-9-19;2*3-2(4,5)1(6)7/h3-5,8-9,12-13,18,23H,2,6-7,10-11,14-17H2,1H3,(H,29,34)(H,35,38)(H,36,37)(H2,30,31,32,33);2*(H,6,7).

What are the key properties of 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?

3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 761.68 g/mol, XLogP of 4.89, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-ethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylamino]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86639118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).