7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one

C25H25F4N7O2P2 — CID 170388691

About 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one

7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one (PubChem CID 170388691) has the molecular formula C25H25F4N7O2P2 and a molecular weight of 593.46 g/mol. Its IUPAC name is 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one.

Molecular Properties

• Compound Name: 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one
• PubChem CID: 170388691
• Molecular Formula: C25H25F4N7O2P2
• Molecular Weight: 593.46 g/mol
• Exact Mass: 593.15
• IUPAC Name: 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one
• SMILES: O=c1[nH]ncc(N[C@H]2CCC[C@@H](Cn3cnc4cc(-c5ncc(C(F)P)cn5)c(P)cc4c3=O)C2)c1C(F)(F)F
• InChI: InChI=1S/C25H25F4N7O2P2/c26-21(40)13-7-30-22(31-8-13)16-5-17-15(6-19(16)39)24(38)36(11-32-17)10-12-2-1-3-14(4-12)34-18-9-33-35-23(37)20(18)25(27,28)29/h5-9,11-12,14,21H,1-4,10,39-40H2,(H2,34,35,37)/t12-,14+,21?/m1/s1
• InChIKey: YRPVCBGTKKXDHP-IOVQPCCLSA-N
• XLogP: 3.97
• TPSA: 118.45 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	593.46
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one?

The IUPAC name of 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one (CID 170388691) is 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one.

What is the SMILES notation for 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one?

The canonical SMILES for 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one is O=c1[nH]ncc(N[C@H]2CCC[C@@H](Cn3cnc4cc(-c5ncc(C(F)P)cn5)c(P)cc4c3=O)C2)c1C(F)(F)F.

What is the InChIKey of 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one?

The InChIKey is YRPVCBGTKKXDHP-IOVQPCCLSA-N. The full InChI is InChI=1S/C25H25F4N7O2P2/c26-21(40)13-7-30-22(31-8-13)16-5-17-15(6-19(16)39)24(38)36(11-32-17)10-12-2-1-3-14(4-12)34-18-9-33-35-23(37)20(18)25(27,28)29/h5-9,11-12,14,21H,1-4,10,39-40H2,(H2,34,35,37)/t12-,14+,21?/m1/s1.

What are the key properties of 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one?

7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one has a molecular weight of 593.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[fluoro(phosphanyl)methyl]pyrimidin-2-yl]-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]-6-phosphanylquinazolin-4-one is sourced from PubChem (CID 170388691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).