(Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide

C26H30ClFN8O2 — CID 143921559

About (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide

(Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide (PubChem CID 143921559) has the molecular formula C26H30ClFN8O2 and a molecular weight of 541.03 g/mol. Its IUPAC name is (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide.

Molecular Properties

• Compound Name: (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide
• PubChem CID: 143921559
• Molecular Formula: C26H30ClFN8O2
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.22
• IUPAC Name: (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide
• SMILES: C/C(N)=C/C(N)=N/c1nc(Nc2cc(C)c(C3CCN(C(=O)c4c(C)noc4C)CC3)cc2F)ncc1Cl
• InChI: InChI=1S/C26H30ClFN8O2/c1-13-9-21(32-26-31-12-19(27)24(34-26)33-22(30)10-14(2)29)20(28)11-18(13)17-5-7-36(8-6-17)25(37)23-15(3)35-38-16(23)4/h9-12,17H,5-8,29H2,1-4H3,(H3,30,31,32,33,34)/b14-10-
• InChIKey: GBGVDKZIGNTFJA-UVTDQMKNSA-N
• XLogP: 4.80
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide?

The IUPAC name of (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide (CID 143921559) is (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide.

What is the SMILES notation for (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide?

The canonical SMILES for (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide is C/C(N)=C/C(N)=N/c1nc(Nc2cc(C)c(C3CCN(C(=O)c4c(C)noc4C)CC3)cc2F)ncc1Cl.

What is the InChIKey of (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide?

The InChIKey is GBGVDKZIGNTFJA-UVTDQMKNSA-N. The full InChI is InChI=1S/C26H30ClFN8O2/c1-13-9-21(32-26-31-12-19(27)24(34-26)33-22(30)10-14(2)29)20(28)11-18(13)17-5-7-36(8-6-17)25(37)23-15(3)35-38-16(23)4/h9-12,17H,5-8,29H2,1-4H3,(H3,30,31,32,33,34)/b14-10-.

What are the key properties of (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide?

(Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide has a molecular weight of 541.03 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide is sourced from PubChem (CID 143921559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).