N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide

C27H29F2N7O3S — CID 58072743

About N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide

N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide (PubChem CID 58072743) has the molecular formula C27H29F2N7O3S and a molecular weight of 569.64 g/mol. Its IUPAC name is N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide
• PubChem CID: 58072743
• Molecular Formula: C27H29F2N7O3S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.20
• IUPAC Name: N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide
• SMILES: CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C27H29F2N7O3S/c1-3-23-20(6-4-18-5-7-24(30)31-16-18)26(33-17-32-23)19-14-21(28)25(22(29)15-19)27(37)36-12-10-35(11-13-36)9-8-34-40(2,38)39/h5,7,14-17,34H,3,8-13H2,1-2H3,(H2,30,31)
• InChIKey: UBDPYTQTRSKDCC-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 134.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
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 N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide (CID 58072743) is N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide?

The InChIKey is UBDPYTQTRSKDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3S/c1-3-23-20(6-4-18-5-7-24(30)31-16-18)26(33-17-32-23)19-14-21(28)25(22(29)15-19)27(37)36-12-10-35(11-13-36)9-8-34-40(2,38)39/h5,7,14-17,34H,3,8-13H2,1-2H3,(H2,30,31).

What are the key properties of N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide?

N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide has a molecular weight of 569.64 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorobenzoyl]piperazin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 58072743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).