N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide

C27H28F2N8O2 — CID 122475201

About N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide

N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide (PubChem CID 122475201) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide
• PubChem CID: 122475201
• Molecular Formula: C27H28F2N8O2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nnn3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4F)cc23)c1
• InChI: InChI=1S/C27H28F2N8O2/c1-3-24(38)31-19-6-4-5-18(15-19)27-22-16-23(30-17-37(22)34-33-27)32-20-7-8-21(26(29)25(20)28)36-11-9-35(10-12-36)13-14-39-2/h3-8,15-17,32H,1,9-14H2,2H3,(H,31,38)
• InChIKey: HXXCZJOFFQEFFX-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide (CID 122475201) is N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nnn3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4F)cc23)c1.

What is the InChIKey of N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide?

The InChIKey is HXXCZJOFFQEFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c1-3-24(38)31-19-6-4-5-18(15-19)27-22-16-23(30-17-37(22)34-33-27)32-20-7-8-21(26(29)25(20)28)36-11-9-35(10-12-36)13-14-39-2/h3-8,15-17,32H,1,9-14H2,2H3,(H,31,38).

What are the key properties of N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide?

N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide has a molecular weight of 534.57 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).