(1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C26H25F2N5O2S — CID 130435261

About (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 130435261) has the molecular formula C26H25F2N5O2S and a molecular weight of 509.58 g/mol. Its IUPAC name is (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

• Compound Name: (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• PubChem CID: 130435261
• Molecular Formula: C26H25F2N5O2S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.17
• IUPAC Name: (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• SMILES: CC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(COC)CC54)c3)nccc2c1
• InChI: InChI=1S/C26H25F2N5O2S/c1-4-5-8-35-17-9-15-6-7-30-23(22(15)31-13-17)32-16-10-18(21(28)19(27)11-16)25(2)20-12-26(20,14-34-3)36-24(29)33-25/h6-7,9-11,13,20H,8,12,14H2,1-3H3,(H2,29,33)(H,30,32)/t20?,25-,26-/m1/s1
• InChIKey: ULQZASLUNPAZRK-TWAOCZIPSA-N
• XLogP: 4.74
• TPSA: 94.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The IUPAC name of (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 130435261) is (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

What is the SMILES notation for (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The canonical SMILES for (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is CC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(COC)CC54)c3)nccc2c1.

What is the InChIKey of (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The InChIKey is ULQZASLUNPAZRK-TWAOCZIPSA-N. The full InChI is InChI=1S/C26H25F2N5O2S/c1-4-5-8-35-17-9-15-6-7-30-23(22(15)31-13-17)32-16-10-18(21(28)19(27)11-16)25(2)20-12-26(20,14-34-3)36-24(29)33-25/h6-7,9-11,13,20H,8,12,14H2,1-3H3,(H2,29,33)(H,30,32)/t20?,25-,26-/m1/s1.

What are the key properties of (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

(1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 509.58 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 130435261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).