N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C28H25F2N7O3 — CID 122475550

About N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122475550) has the molecular formula C28H25F2N7O3 and a molecular weight of 545.55 g/mol. Its IUPAC name is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 122475550
• Molecular Formula: C28H25F2N7O3
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.20
• IUPAC Name: N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2ccc(=O)c3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)c(F)c4F)nc32)c1
• InChI: InChI=1S/C28H25F2N7O3/c1-3-24(40)32-18-5-4-6-19(15-18)37-10-9-23(39)20-16-31-28(34-27(20)37)33-21-7-8-22(26(30)25(21)29)36-13-11-35(12-14-36)17(2)38/h3-10,15-16H,1,11-14H2,2H3,(H,32,40)(H,31,33,34)
• InChIKey: XEPOHCKGTKNGMA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122475550) is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2ccc(=O)c3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)c(F)c4F)nc32)c1.

What is the InChIKey of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The InChIKey is XEPOHCKGTKNGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O3/c1-3-24(40)32-18-5-4-6-19(15-18)37-10-9-23(39)20-16-31-28(34-27(20)37)33-21-7-8-22(26(30)25(21)29)36-13-11-35(12-14-36)17(2)38/h3-10,15-16H,1,11-14H2,2H3,(H,32,40)(H,31,33,34).

What are the key properties of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 545.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).