N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide

C26H28FN11O — CID 143127563

About N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide

N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide (PubChem CID 143127563) has the molecular formula C26H28FN11O and a molecular weight of 529.58 g/mol. Its IUPAC name is N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide
• PubChem CID: 143127563
• Molecular Formula: C26H28FN11O
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.25
• IUPAC Name: N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide
• SMILES: [H]/N=C/c1c(/N=C(\N)c2ccccn2)nc(N)nc1NCCN1CCN(c2cc(-c3ncco3)ccc2F)CC1
• InChI: InChI=1S/C26H28FN11O/c27-19-5-4-17(25-33-8-14-39-25)15-21(19)38-12-10-37(11-13-38)9-7-32-23-18(16-28)24(36-26(30)35-23)34-22(29)20-3-1-2-6-31-20/h1-6,8,14-16,28H,7,9-13H2,(H5,29,30,32,34,35,36)/b28-16+
• InChIKey: RQVJFZWWCMKCKM-LQKURTRISA-N
• XLogP: 2.52
• TPSA: 171.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide?

The IUPAC name of N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide (CID 143127563) is N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide.

What is the SMILES notation for N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide?

The canonical SMILES for N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide is [H]/N=C/c1c(/N=C(\N)c2ccccn2)nc(N)nc1NCCN1CCN(c2cc(-c3ncco3)ccc2F)CC1.

What is the InChIKey of N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide?

The InChIKey is RQVJFZWWCMKCKM-LQKURTRISA-N. The full InChI is InChI=1S/C26H28FN11O/c27-19-5-4-17(25-33-8-14-39-25)15-21(19)38-12-10-37(11-13-38)9-7-32-23-18(16-28)24(36-26(30)35-23)34-22(29)20-3-1-2-6-31-20/h1-6,8,14-16,28H,7,9-13H2,(H5,29,30,32,34,35,36)/b28-16+.

What are the key properties of N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide?

N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide has a molecular weight of 529.58 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-amino-6-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]pyridine-2-carboximidamide is sourced from PubChem (CID 143127563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).