5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one

C23H24F3N5O2 — CID 176800998

IUPAC5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one
SMILESCC1(C)CCN(c2ncc(F)c(Nc3cc(-c4ccc(OC(F)F)cc4)c[nH]c3=O)n2)CC1
InChIInChI=1S/C23H24F3N5O2/c1-23(2)7-9-31(10-8-23)22-28-13-17(24)19(30-22)29-18-11-15(12-27-20(18)32)14-3-5-16(6-4-14)33-21(25)26/h3-6,11-13,21H,7-10H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyXBOKOPLWIKNCHS-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.94
Rot. Bonds6

About 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one

5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one (PubChem CID 176800998) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one
PubChem CID176800998
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one
SMILESCC1(C)CCN(c2ncc(F)c(Nc3cc(-c4ccc(OC(F)F)cc4)c[nH]c3=O)n2)CC1
InChIInChI=1S/C23H24F3N5O2/c1-23(2)7-9-31(10-8-23)22-28-13-17(24)19(30-22)29-18-11-15(12-27-20(18)32)14-3-5-16(6-4-14)33-21(25)26/h3-6,11-13,21H,7-10H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyXBOKOPLWIKNCHS-UHFFFAOYSA-N
XLogP4.94
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-Fluoro-2-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one;hydrochloride
CID 137651411
1-(4-(((6-Amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one
CID 86721780
8-[(4-Fluorophenyl)methyl]-6-(4-methoxyphenyl)-2-piperazin-1-ylpteridin-7-one
CID 3234332
2-(Ethylamino)-8-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)pteridin-7-one
CID 3235103
2-[3-(2,4-Difluoro-6-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one;hydrochloride
CID 137638234
2-[3-(4-Methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one;hydrochloride
CID 137654374
8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione
CID 154640792
N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174383
(E)-1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 71093096
1-((3S,5S)-3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)-5-fluoropiperidin-1-yl)prop-2-en-1-one
CID 71473853
4-[2-(Oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one
CID 71726642
1-(4-(((6-Amino-5-(4-(4-(trifluoromethyl)phenoxy)phenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one
CID 86721775

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one (CID 176800998) is 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one is CC1(C)CCN(c2ncc(F)c(Nc3cc(-c4ccc(OC(F)F)cc4)c[nH]c3=O)n2)CC1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one?
The InChIKey is XBOKOPLWIKNCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-23(2)7-9-31(10-8-23)22-28-13-17(24)19(30-22)29-18-11-15(12-27-20(18)32)14-3-5-16(6-4-14)33-21(25)26/h3-6,11-13,21H,7-10H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one?
5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one has a molecular weight of 459.47 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 176800998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).