(1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine

C25H21F2N7O3S — CID 126488448

About (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine

(1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine (PubChem CID 126488448) has the molecular formula C25H21F2N7O3S and a molecular weight of 537.55 g/mol. Its IUPAC name is (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine.

Molecular Properties

• Compound Name: (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine
• PubChem CID: 126488448
• Molecular Formula: C25H21F2N7O3S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.14
• IUPAC Name: (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine
• SMILES: COC[C@]12C=C1[C@@](C)(c1cc(Nc3nccc4nc(OCc5ncco5)cnc34)cc(F)c1F)N=C(N)S2
• InChI: InChI=1S/C25H21F2N7O3S/c1-24(17-9-25(17,12-35-2)38-23(28)34-24)14-7-13(8-15(26)20(14)27)32-22-21-16(3-4-30-22)33-18(10-31-21)37-11-19-29-5-6-36-19/h3-10H,11-12H2,1-2H3,(H2,28,34)(H,30,32)/t24-,25-/m1/s1
• InChIKey: RVKXNRNLDMTHEG-JWQCQUIFSA-N
• XLogP: 4.22
• TPSA: 133.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine?

The IUPAC name of (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine (CID 126488448) is (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine.

What is the SMILES notation for (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine?

The canonical SMILES for (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine is COC[C@]12C=C1[C@@](C)(c1cc(Nc3nccc4nc(OCc5ncco5)cnc34)cc(F)c1F)N=C(N)S2.

What is the InChIKey of (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine?

The InChIKey is RVKXNRNLDMTHEG-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H21F2N7O3S/c1-24(17-9-25(17,12-35-2)38-23(28)34-24)14-7-13(8-15(26)20(14)27)32-22-21-16(3-4-30-22)33-18(10-31-21)37-11-19-29-5-6-36-19/h3-10H,11-12H2,1-2H3,(H2,28,34)(H,30,32)/t24-,25-/m1/s1.

What are the key properties of (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine?

(1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine has a molecular weight of 537.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine is sourced from PubChem (CID 126488448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).