N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide

C25H25N7O2 — CID 58408054

About N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide

N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide (PubChem CID 58408054) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 58408054
• Molecular Formula: C25H25N7O2
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.21
• IUPAC Name: N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2cc(Nc3nc4c(cc3C)CN(C)CC4)nc3ccnn23)c1
• InChI: InChI=1S/C25H25N7O2/c1-4-23(33)27-18-6-5-7-19(13-18)34-24-14-21(29-22-8-10-26-32(22)24)30-25-16(2)12-17-15-31(3)11-9-20(17)28-25/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,28,29,30)
• InChIKey: HJQIZBUFGRSGLX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	4.08
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-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide (CID 58408054) is N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cc(Nc3nc4c(cc3C)CN(C)CC4)nc3ccnn23)c1.

What is the InChIKey of N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide?

The InChIKey is HJQIZBUFGRSGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-4-23(33)27-18-6-5-7-19(13-18)34-24-14-21(29-22-8-10-26-32(22)24)30-25-16(2)12-17-15-31(3)11-9-20(17)28-25/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,28,29,30).

What are the key properties of N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide?

N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide has a molecular weight of 455.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 58408054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).