2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol

C25H26F3N7O5 — CID 89089323

About 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol

2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol (PubChem CID 89089323) has the molecular formula C25H26F3N7O5 and a molecular weight of 561.52 g/mol. Its IUPAC name is 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol
• PubChem CID: 89089323
• Molecular Formula: C25H26F3N7O5
• Molecular Weight: 561.52 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol
• SMILES: COc1nc(-c2cc(F)ccc2[C@@H]2N=C(NOCC3OCC(O)C3O)c3c(C)nc(N)nc3C2(F)F)ccc1N
• InChI: InChI=1S/C25H26F3N7O5/c1-10-18-21(34-24(30)31-10)25(27,28)20(33-22(18)35-40-9-17-19(37)16(36)8-39-17)12-4-3-11(26)7-13(12)15-6-5-14(29)23(32-15)38-2/h3-7,16-17,19-20,36-37H,8-9,29H2,1-2H3,(H,33,35)(H2,30,31,34)/t16?,17?,19?,20-/m0/s1
• InChIKey: BHPBXJBPHFVONB-CSPVLLTOSA-N
• XLogP: 1.39
• TPSA: 183.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol?

The IUPAC name of 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol (CID 89089323) is 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol.

What is the SMILES notation for 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol?

The canonical SMILES for 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol is COc1nc(-c2cc(F)ccc2[C@@H]2N=C(NOCC3OCC(O)C3O)c3c(C)nc(N)nc3C2(F)F)ccc1N.

What is the InChIKey of 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol?

The InChIKey is BHPBXJBPHFVONB-CSPVLLTOSA-N. The full InChI is InChI=1S/C25H26F3N7O5/c1-10-18-21(34-24(30)31-10)25(27,28)20(33-22(18)35-40-9-17-19(37)16(36)8-39-17)12-4-3-11(26)7-13(12)15-6-5-14(29)23(32-15)38-2/h3-7,16-17,19-20,36-37H,8-9,29H2,1-2H3,(H,33,35)(H2,30,31,34)/t16?,17?,19?,20-/m0/s1.

What are the key properties of 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol?

2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol has a molecular weight of 561.52 g/mol, XLogP of 1.39, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(7S)-2-amino-7-[2-(5-amino-6-methoxy-2-pyridinyl)-4-fluorophenyl]-8,8-difluoro-4-methyl-7H-pyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 89089323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).