7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one

C25H22F6N8O3 — CID 169118285

About 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one

7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one (PubChem CID 169118285) has the molecular formula C25H22F6N8O3 and a molecular weight of 596.49 g/mol. Its IUPAC name is 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one
• PubChem CID: 169118285
• Molecular Formula: C25H22F6N8O3
• Molecular Weight: 596.49 g/mol
• Exact Mass: 596.17
• IUPAC Name: 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one
• SMILES: Nc1nc(-c2cc3ncn(CCC[C@@H](Nc4cn[nH]c(=O)c4C(F)(F)F)C4CC4)c(=O)c3cc2F)ncc1OC(F)F
• InChI: InChI=1S/C25H22F6N8O3/c26-14-6-13-16(7-12(14)21-33-9-18(20(32)37-21)42-24(27)28)34-10-39(23(13)41)5-1-2-15(11-3-4-11)36-17-8-35-38-22(40)19(17)25(29,30)31/h6-11,15,24H,1-5H2,(H2,32,33,37)(H2,36,38,40)/t15-/m1/s1
• InChIKey: UNYJHYLZHQFOIN-OAHLLOKOSA-N
• XLogP: 3.95
• TPSA: 153.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one?

The IUPAC name of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one (CID 169118285) is 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one.

What is the SMILES notation for 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one?

The canonical SMILES for 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one is Nc1nc(-c2cc3ncn(CCC[C@@H](Nc4cn[nH]c(=O)c4C(F)(F)F)C4CC4)c(=O)c3cc2F)ncc1OC(F)F.

What is the InChIKey of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one?

The InChIKey is UNYJHYLZHQFOIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22F6N8O3/c26-14-6-13-16(7-12(14)21-33-9-18(20(32)37-21)42-24(27)28)34-10-39(23(13)41)5-1-2-15(11-3-4-11)36-17-8-35-38-22(40)19(17)25(29,30)31/h6-11,15,24H,1-5H2,(H2,32,33,37)(H2,36,38,40)/t15-/m1/s1.

What are the key properties of 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one?

7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one has a molecular weight of 596.49 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-3-[(4R)-4-cyclopropyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 169118285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).