[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone

C30H29F2N7O2 — CID 58072775

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 58072775) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 58072775
• Molecular Formula: C30H29F2N7O2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C30H29F2N7O2/c1-4-25-22(7-5-20-6-8-26(33)34-15-20)29(36-17-35-25)21-13-23(31)28(24(32)14-21)30(40)39-11-9-38(10-12-39)16-27-37-18(2)19(3)41-27/h6,8,13-15,17H,4,9-12,16H2,1-3H3,(H2,33,34)
• InChIKey: LWJMVOBSLCHODM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 114.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone (CID 58072775) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is LWJMVOBSLCHODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-4-25-22(7-5-20-6-8-26(33)34-15-20)29(36-17-35-25)21-13-23(31)28(24(32)14-21)30(40)39-11-9-38(10-12-39)16-27-37-18(2)19(3)41-27/h6,8,13-15,17H,4,9-12,16H2,1-3H3,(H2,33,34).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 557.61 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 58072775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).