1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one

C25H26F2N4O3 — CID 174613402

IUPAC1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(O)CC1c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C25H26F2N4O3/c1-2-23(33)31-12-11-20(32)13-22(31)17-3-7-19(8-4-17)30-25-28-14-18(15-29-25)16-5-9-21(10-6-16)34-24(26)27/h3-10,14-15,20,22,24,32H,2,11-13H2,1H3,(H,28,29,30)
InChIKeyGDIUFZKYJYSAOS-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.92
Rot. Bonds7

About 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one

1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 174613402) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one
PubChem CID174613402
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(O)CC1c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C25H26F2N4O3/c1-2-23(33)31-12-11-20(32)13-22(31)17-3-7-19(8-4-17)30-25-28-14-18(15-29-25)16-5-9-21(10-6-16)34-24(26)27/h3-10,14-15,20,22,24,32H,2,11-13H2,1H3,(H,28,29,30)
InChIKeyGDIUFZKYJYSAOS-UHFFFAOYSA-N
XLogP4.92
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 25196374
4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde
CID 174597896
(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 70915125
(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one
CID 25196834
(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542310
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclopentyl]butan-2-one
CID 58542222
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542206
1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one
CID 174549695
N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine
CID 25195612
3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide
CID 25195839
CID 58171903
CID 58171903
1-[4-[3-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one
CID 174882619

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one (CID 174613402) is 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one is CCC(=O)N1CCC(O)CC1c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1.
What is the InChIKey of 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is GDIUFZKYJYSAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-2-23(33)31-12-11-20(32)13-22(31)17-3-7-19(8-4-17)30-25-28-14-18(15-29-25)16-5-9-21(10-6-16)34-24(26)27/h3-10,14-15,20,22,24,32H,2,11-13H2,1H3,(H,28,29,30).
What are the key properties of 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one?
1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 468.50 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 174613402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).