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

C27H31FN12O — CID 143429243

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

N'-[2-amino-6-[2-[4-[2-fluoro-5-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide (PubChem CID 143429243) has the molecular formula C27H31FN12O and a molecular weight of 558.63 g/mol. Its IUPAC name is N'-[2-amino-6-[2-[4-[2-fluoro-5-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-amino-6-[2-[4-[2-fluoro-5-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide
• PubChem CID: 143429243
• Molecular Formula: C27H31FN12O
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.27
• IUPAC Name: N'-[2-amino-6-[2-[4-[2-fluoro-5-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide
• SMILES: [H]/N=C/c1c(/N=C(\N)c2nccnc2C)nc(N)nc1NCCN1CCN(c2cc(-c3coc(C)n3)ccc2F)CC1
• InChI: InChI=1S/C27H31FN12O/c1-16-23(33-6-5-32-16)24(30)36-26-19(14-29)25(37-27(31)38-26)34-7-8-39-9-11-40(12-10-39)22-13-18(3-4-20(22)28)21-15-41-17(2)35-21/h3-6,13-15,29H,7-12H2,1-2H3,(H5,30,31,34,36,37,38)/b29-14+
• InChIKey: BVRHHKYUHLGUBM-IPPBACCNSA-N
• XLogP: 2.53
• TPSA: 184.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide?

The IUPAC name of N'-[2-amino-6-[2-[4-[2-fluoro-5-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide (CID 143429243) is N'-[2-amino-6-[2-[4-[2-fluoro-5-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide.

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

The canonical SMILES for N'-[2-amino-6-[2-[4-[2-fluoro-5-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide is [H]/N=C/c1c(/N=C(\N)c2nccnc2C)nc(N)nc1NCCN1CCN(c2cc(-c3coc(C)n3)ccc2F)CC1.

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

The InChIKey is BVRHHKYUHLGUBM-IPPBACCNSA-N. The full InChI is InChI=1S/C27H31FN12O/c1-16-23(33-6-5-32-16)24(30)36-26-19(14-29)25(37-27(31)38-26)34-7-8-39-9-11-40(12-10-39)22-13-18(3-4-20(22)28)21-15-41-17(2)35-21/h3-6,13-15,29H,7-12H2,1-2H3,(H5,30,31,34,36,37,38)/b29-14+.

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

N'-[2-amino-6-[2-[4-[2-fluoro-5-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide has a molecular weight of 558.63 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-amino-6-[2-[4-[2-fluoro-5-(2-methyl-1,3-oxazol-4-yl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]-3-methylpyrazine-2-carboximidamide is sourced from PubChem (CID 143429243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).