1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one

C28H31N7O2 — CID 170207359

IUPAC1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(CN(C)C)cn2)cc1Nc1cccc(-c2ncc(C)cn2)c1OC
InChIInChI=1S/C28H31N7O2/c1-6-24(36)21-16-30-26(34-25-11-10-19(15-29-25)17-35(3)4)12-23(21)33-22-9-7-8-20(27(22)37-5)28-31-13-18(2)14-32-28/h7-16H,6,17H2,1-5H3,(H2,29,30,33,34)
InChIKeyFVDRZLNKFOFDOW-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.39
Rot. Bonds10

About 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one

1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 170207359) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one
PubChem CID170207359
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(CN(C)C)cn2)cc1Nc1cccc(-c2ncc(C)cn2)c1OC
InChIInChI=1S/C28H31N7O2/c1-6-24(36)21-16-30-26(34-25-11-10-19(15-29-25)17-35(3)4)12-23(21)33-22-9-7-8-20(27(22)37-5)28-31-13-18(2)14-32-28/h7-16H,6,17H2,1-5H3,(H2,29,30,33,34)
InChIKeyFVDRZLNKFOFDOW-UHFFFAOYSA-N
XLogP5.39
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799198
1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799144
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166798884
1-[6-[(5-ethoxy-1-methylpyrazol-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170209132
1-[6-[[5-(2-hydroxyethoxy)-1-methylpyrazol-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799299
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 170207598
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166799134
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166492567
1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799199
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one
CID 166799081
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one
CID 166798873
1-[6-[[5-(2-aminoethoxy)pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799290

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one (CID 170207359) is 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(CN(C)C)cn2)cc1Nc1cccc(-c2ncc(C)cn2)c1OC.
What is the InChIKey of 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one?
The InChIKey is FVDRZLNKFOFDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-6-24(36)21-16-30-26(34-25-11-10-19(15-29-25)17-35(3)4)12-23(21)33-22-9-7-8-20(27(22)37-5)28-31-13-18(2)14-32-28/h7-16H,6,17H2,1-5H3,(H2,29,30,33,34).
What are the key properties of 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one?
1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 497.60 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 170207359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).