N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane

C24H28F3N5O2 — CID 169200961

IUPACN-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane
SMILESCC.COc1ncc(-c2ccc(OC(F)F)cc2)cc1Nc1ccnc(N2CCC(F)CC2)n1
InChIInChI=1S/C22H22F3N5O2.C2H6/c1-31-20-18(12-15(13-27-20)14-2-4-17(5-3-14)32-21(24)25)28-19-6-9-26-22(29-19)30-10-7-16(23)8-11-30;1-2/h2-6,9,12-13,16,21H,7-8,10-11H2,1H3,(H,26,28,29);1-2H3
InChIKeyRSMGCMODFXTKBU-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.86
Rot. Bonds7

About N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane

N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane (PubChem CID 169200961) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane.

Molecular Properties

Compound NameN-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane
PubChem CID169200961
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC NameN-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane
SMILESCC.COc1ncc(-c2ccc(OC(F)F)cc2)cc1Nc1ccnc(N2CCC(F)CC2)n1
InChIInChI=1S/C22H22F3N5O2.C2H6/c1-31-20-18(12-15(13-27-20)14-2-4-17(5-3-14)32-21(24)25)28-19-6-9-26-22(29-19)30-10-7-16(23)8-11-30;1-2/h2-6,9,12-13,16,21H,7-8,10-11H2,1H3,(H,26,28,29);1-2H3
InChIKeyRSMGCMODFXTKBU-UHFFFAOYSA-N
XLogP5.86
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 176800995
N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine
CID 176801044
ethane;N-[5-[4-(fluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 169200687
5-[4-(difluoromethoxy)phenyl]-3-[(2-piperidin-1-ylpyrimidin-4-yl)amino]-1H-pyridin-2-one;ethane
CID 169200353
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[5-[4-(difluoromethoxy)phenyl]pyridazin-3-yl]pyrimidin-4-amine
CID 171576676
4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine
CID 176801026
5-(4-methoxyphenyl)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyridin-2-one
CID 176801067
2-(4-methylpiperidin-1-yl)-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112885330
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine
CID 169200639
N-(2,4-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896526
N-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 154755411
5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one
CID 176800998

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane?
The IUPAC name of N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane (CID 169200961) is N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane.
What is the SMILES notation for N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane?
The canonical SMILES for N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane is CC.COc1ncc(-c2ccc(OC(F)F)cc2)cc1Nc1ccnc(N2CCC(F)CC2)n1.
What is the InChIKey of N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane?
The InChIKey is RSMGCMODFXTKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2.C2H6/c1-31-20-18(12-15(13-27-20)14-2-4-17(5-3-14)32-21(24)25)28-19-6-9-26-22(29-19)30-10-7-16(23)8-11-30;1-2/h2-6,9,12-13,16,21H,7-8,10-11H2,1H3,(H,26,28,29);1-2H3.
What are the key properties of N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane?
N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane has a molecular weight of 475.52 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane is sourced from PubChem (CID 169200961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).