[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

C30H32F2N6O2 — CID 53354569

About [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 53354569) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
• PubChem CID: 53354569
• Molecular Formula: C30H32F2N6O2
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.26
• IUPAC Name: [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1
• InChI: InChI=1S/C30H32F2N6O2/c1-3-26-23(6-4-20-5-7-27(33-2)34-18-20)29(36-19-35-26)21-16-24(31)28(25(32)17-21)30(39)38-12-10-37(11-13-38)22-8-14-40-15-9-22/h5,7,16-19,22H,3,8-15H2,1-2H3,(H,33,34)
• InChIKey: UUPJZLUFXXSBMO-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (CID 53354569) is [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1.

What is the InChIKey of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

The InChIKey is UUPJZLUFXXSBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c1-3-26-23(6-4-20-5-7-27(33-2)34-18-20)29(36-19-35-26)21-16-24(31)28(25(32)17-21)30(39)38-12-10-37(11-13-38)22-8-14-40-15-9-22/h5,7,16-19,22H,3,8-15H2,1-2H3,(H,33,34).

What are the key properties of [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 546.62 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2,6-difluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53354569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).