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

C23H25F2N5O2 — CID 176800995

IUPACN-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
SMILESCOc1ncc(-c2ccc(OC(F)F)cc2)cc1Nc1ccnc(N2CCC(C)CC2)n1
InChIInChI=1S/C23H25F2N5O2/c1-15-8-11-30(12-9-15)23-26-10-7-20(29-23)28-19-13-17(14-27-21(19)31-2)16-3-5-18(6-4-16)32-22(24)25/h3-7,10,13-15,22H,8-9,11-12H2,1-2H3,(H,26,28,29)
InChIKeyITOIIIDWWWOZGF-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.13
Rot. Bonds7

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

N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine (PubChem CID 176800995) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
PubChem CID176800995
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC NameN-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
SMILESCOc1ncc(-c2ccc(OC(F)F)cc2)cc1Nc1ccnc(N2CCC(C)CC2)n1
InChIInChI=1S/C23H25F2N5O2/c1-15-8-11-30(12-9-15)23-26-10-7-20(29-23)28-19-13-17(14-27-21(19)31-2)16-3-5-18(6-4-16)32-22(24)25/h3-7,10,13-15,22H,8-9,11-12H2,1-2H3,(H,26,28,29)
InChIKeyITOIIIDWWWOZGF-UHFFFAOYSA-N
XLogP5.13
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.13
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-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane
CID 169200961
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
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[5-[4-(difluoromethoxy)phenyl]pyridazin-3-yl]pyrimidin-4-amine
CID 171576676
5-[4-(difluoromethoxy)phenyl]-3-[(2-piperidin-1-ylpyrimidin-4-yl)amino]-1H-pyridin-2-one;ethane
CID 169200353
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
5-(4-methoxyphenyl)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyridin-2-one
CID 176801067
4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine
CID 176801026
2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904779
N-(2,4-dimethoxyphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896526
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112942873

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine (CID 176800995) is N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine is COc1ncc(-c2ccc(OC(F)F)cc2)cc1Nc1ccnc(N2CCC(C)CC2)n1.
What is the InChIKey of N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine?
The InChIKey is ITOIIIDWWWOZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-15-8-11-30(12-9-15)23-26-10-7-20(29-23)28-19-13-17(14-27-21(19)31-2)16-3-5-18(6-4-16)32-22(24)25/h3-7,10,13-15,22H,8-9,11-12H2,1-2H3,(H,26,28,29).
What are the key properties of N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine?
N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine has a molecular weight of 441.48 g/mol, XLogP of 5.13, 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-methylpiperidin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 176800995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).