3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one

C27H27F2N5O3 — CID 158721596

IUPAC3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one
SMILESCn1cc(C(CC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(OC(F)F)cc2)cn1
InChIInChI=1S/C27H27F2N5O3/c1-34-16-20(15-31-34)23(17-4-6-22(7-5-17)37-26(28)29)13-25(35)18-2-3-19-14-30-27(33-24(19)12-18)32-21-8-10-36-11-9-21/h2-7,12,14-16,21,23,26H,8-11,13H2,1H3,(H,30,32,33)
InChIKeyIJZHCYLOMDLBPB-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.96
Rot. Bonds9

About 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one

3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one (PubChem CID 158721596) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one
PubChem CID158721596
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one
SMILESCn1cc(C(CC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(OC(F)F)cc2)cn1
InChIInChI=1S/C27H27F2N5O3/c1-34-16-20(15-31-34)23(17-4-6-22(7-5-17)37-26(28)29)13-25(35)18-2-3-19-14-30-27(33-24(19)12-18)32-21-8-10-36-11-9-21/h2-7,12,14-16,21,23,26H,8-11,13H2,1H3,(H,30,32,33)
InChIKeyIJZHCYLOMDLBPB-UHFFFAOYSA-N
XLogP4.96
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71528855
7-(1-aminoethenyl)-N-(oxan-4-yl)quinazolin-2-amine
CID 89403812
5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71250343
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
CID 123751023
[2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate
CID 118363891
[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate
CID 118363890
2-(cyclohexylamino)-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)quinazoline-7-carboxamide
CID 143569798
(3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one
CID 153100848
2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxylic acid
CID 71246766
[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate
CID 118021155
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146857151
7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
CID 118370180

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one (CID 158721596) is 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one is Cn1cc(C(CC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(OC(F)F)cc2)cn1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one?
The InChIKey is IJZHCYLOMDLBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-34-16-20(15-31-34)23(17-4-6-22(7-5-17)37-26(28)29)13-25(35)18-2-3-19-14-30-27(33-24(19)12-18)32-21-8-10-36-11-9-21/h2-7,12,14-16,21,23,26H,8-11,13H2,1H3,(H,30,32,33).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one?
3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one has a molecular weight of 507.54 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one is sourced from PubChem (CID 158721596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).