N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C₂₃H₂₂FN₇OS — CID 154939485

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 154939485) has the molecular formula C₂₃H₂₂FN₇OS and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• PubChem CID: 154939485
• Molecular Formula: C₂₃H₂₂FN₇OS
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.16
• IUPAC Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• SMILES: Cc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)oc2c1
• InChI: InChI=1S/C23H22FN7OS/c1-14-4-5-16-18(11-14)32-19(30-16)6-9-25-10-7-20-31-21-22(28-13-29-23(21)33-20)27-12-17-15(24)3-2-8-26-17/h2-5,8,11,13,25H,6-7,9-10,12H2,1H3,(H,27,28,29)
• InChIKey: ZKLLKZULCDPPIC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 101.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 154939485) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Cc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)oc2c1.

What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The InChIKey is ZKLLKZULCDPPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7OS/c1-14-4-5-16-18(11-14)32-19(30-16)6-9-25-10-7-20-31-21-22(28-13-29-23(21)33-20)27-12-17-15(24)3-2-8-26-17/h2-5,8,11,13,25H,6-7,9-10,12H2,1H3,(H,27,28,29).

What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 463.54 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 154939485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154939485 — identifiers, structure, computed properties (public domain)

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