2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide

C27H27FN8O3S — CID 76700483

About 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide

2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide (PubChem CID 76700483) has the molecular formula C27H27FN8O3S and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
• PubChem CID: 76700483
• Molecular Formula: C27H27FN8O3S
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.19
• IUPAC Name: 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
• SMILES: COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(NOCC(=O)N(C)Cc3cscn3)=N2)n1
• InChI: InChI=1S/C27H27FN8O3S/c1-15-25-22(34-27(29)31-15)10-21(18-8-7-16(28)9-19(18)20-5-4-6-23(32-20)38-3)33-26(25)35-39-12-24(37)36(2)11-17-13-40-14-30-17/h4-9,13-14,21H,10-12H2,1-3H3,(H,33,35)(H2,29,31,34)
• InChIKey: CGUAYEIPJXHMAB-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 140.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide?

The IUPAC name of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide (CID 76700483) is 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide?

The canonical SMILES for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide is COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(NOCC(=O)N(C)Cc3cscn3)=N2)n1.

What is the InChIKey of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide?

The InChIKey is CGUAYEIPJXHMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O3S/c1-15-25-22(34-27(29)31-15)10-21(18-8-7-16(28)9-19(18)20-5-4-6-23(32-20)38-3)33-26(25)35-39-12-24(37)36(2)11-17-13-40-14-30-17/h4-9,13-14,21H,10-12H2,1-3H3,(H,33,35)(H2,29,31,34).

What are the key properties of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide?

2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide has a molecular weight of 562.63 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide is sourced from PubChem (CID 76700483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).