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

C25H22F6N8O2 — CID 170337023

IUPAC7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one
SMILESNc1nc(-c2cc3ncn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)ncc1C(F)F
InChIInChI=1S/C25H22F6N8O2/c26-16-5-14-17(6-13(16)22-33-7-15(20(27)28)21(32)37-22)34-10-39(24(14)41)9-11-2-1-3-12(4-11)36-18-8-35-38-23(40)19(18)25(29,30)31/h5-8,10-12,20H,1-4,9H2,(H2,32,33,37)(H2,36,38,40)/t11-,12+/m1/s1
InChIKeyOADMHZLLGVXLJB-NEPJUHHUSA-N
MW580.49 g/mol
LogP4.29
Rot. Bonds6

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

7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one (PubChem CID 170337023) has the molecular formula C25H22F6N8O2 and a molecular weight of 580.49 g/mol. Its IUPAC name is 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one
PubChem CID170337023
Molecular FormulaC25H22F6N8O2
Molecular Weight580.49 g/mol
Exact Mass580.18
IUPAC Name7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one
SMILESNc1nc(-c2cc3ncn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)ncc1C(F)F
InChIInChI=1S/C25H22F6N8O2/c26-16-5-14-17(6-13(16)22-33-7-15(20(27)28)21(32)37-22)34-10-39(24(14)41)9-11-2-1-3-12(4-11)36-18-8-35-38-23(40)19(18)25(29,30)31/h5-8,10-12,20H,1-4,9H2,(H2,32,33,37)(H2,36,38,40)/t11-,12+/m1/s1
InChIKeyOADMHZLLGVXLJB-NEPJUHHUSA-N
XLogP4.29
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one?
The IUPAC name of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one (CID 170337023) is 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one?
The canonical SMILES for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one is Nc1nc(-c2cc3ncn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)ncc1C(F)F.
What is the InChIKey of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one?
The InChIKey is OADMHZLLGVXLJB-NEPJUHHUSA-N. The full InChI is InChI=1S/C25H22F6N8O2/c26-16-5-14-17(6-13(16)22-33-7-15(20(27)28)21(32)37-22)34-10-39(24(14)41)9-11-2-1-3-12(4-11)36-18-8-35-38-23(40)19(18)25(29,30)31/h5-8,10-12,20H,1-4,9H2,(H2,32,33,37)(H2,36,38,40)/t11-,12+/m1/s1.
What are the key properties of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one?
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one has a molecular weight of 580.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one is sourced from PubChem (CID 170337023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).