4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one

C33H28N8O4 — CID 174198941

IUPAC4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one
SMILESCOc1cccc(Nc2nc(COc3cccc(Nc4nccc(-c5cc[nH]c(=O)c5)n4)c3)cc(-c3ccnc(OC)c3)n2)c1
InChIInChI=1S/C33H28N8O4/c1-43-26-7-3-5-23(17-26)38-33-39-25(19-29(41-33)22-10-13-35-31(16-22)44-2)20-45-27-8-4-6-24(18-27)37-32-36-14-11-28(40-32)21-9-12-34-30(42)15-21/h3-19H,20H2,1-2H3,(H,34,42)(H,36,37,40)(H,38,39,41)
InChIKeyDPCKROHVZIBQBM-UHFFFAOYSA-N
MW600.64 g/mol
LogP5.77
Rot. Bonds11

About 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one

4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one (PubChem CID 174198941) has the molecular formula C33H28N8O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one
PubChem CID174198941
Molecular FormulaC33H28N8O4
Molecular Weight600.64 g/mol
Exact Mass600.22
IUPAC Name4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one
SMILESCOc1cccc(Nc2nc(COc3cccc(Nc4nccc(-c5cc[nH]c(=O)c5)n4)c3)cc(-c3ccnc(OC)c3)n2)c1
InChIInChI=1S/C33H28N8O4/c1-43-26-7-3-5-23(17-26)38-33-39-25(19-29(41-33)22-10-13-35-31(16-22)44-2)20-45-27-8-4-6-24(18-27)37-32-36-14-11-28(40-32)21-9-12-34-30(42)15-21/h3-19H,20H2,1-2H3,(H,34,42)(H,36,37,40)(H,38,39,41)
InChIKeyDPCKROHVZIBQBM-UHFFFAOYSA-N
XLogP5.77
TPSA149.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

N-[3-(2-aminoethoxy)phenyl]-4-(2-methoxy-4-pyridinyl)pyrimidin-2-amine
CID 170970806
4-[2-(3-methylanilino)pyrimidin-4-yl]-1H-pyridin-2-one
CID 170970812
N-(3-methoxyphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 14347056
4-[2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyridin-2-one
CID 170970500
4-(2-methoxy-4-pyridinyl)-N-pyrimidin-2-ylpyrimidin-2-amine
CID 170970741
4-(2-methoxy-4-pyridinyl)-N-pyridin-4-ylpyrimidin-2-amine
CID 170970558
2-anilino-4-(2-methoxy-4-pyridinyl)-1H-pyrimidin-6-one
CID 170655980
N-(3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 10275222
N-(3-fluorophenyl)-4-(6-methoxy-3-pyridinyl)pyrimidin-2-amine
CID 170970463
3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one
CID 11210054
N-(3-methoxyphenyl)-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)pyrimidin-2-amine
CID 24992713
4-(2-butan-2-yloxy-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 16746118

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one (CID 174198941) is 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one is COc1cccc(Nc2nc(COc3cccc(Nc4nccc(-c5cc[nH]c(=O)c5)n4)c3)cc(-c3ccnc(OC)c3)n2)c1.
What is the InChIKey of 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one?
The InChIKey is DPCKROHVZIBQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N8O4/c1-43-26-7-3-5-23(17-26)38-33-39-25(19-29(41-33)22-10-13-35-31(16-22)44-2)20-45-27-8-4-6-24(18-27)37-32-36-14-11-28(40-32)21-9-12-34-30(42)15-21/h3-19H,20H2,1-2H3,(H,34,42)(H,36,37,40)(H,38,39,41).
What are the key properties of 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one?
4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one has a molecular weight of 600.64 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[2-(3-methoxyanilino)-6-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]methoxy]anilino]pyrimidin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 174198941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).