1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one

C27H28FN7O2 — CID 166799111

IUPAC1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(CN(C)C)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C27H28FN7O2/c1-5-23(36)20-15-30-25(34-24-10-9-17(12-29-24)16-35(2)3)11-22(20)33-21-8-6-7-19(26(21)37-4)27-31-13-18(28)14-32-27/h6-15H,5,16H2,1-4H3,(H2,29,30,33,34)
InChIKeyFGWQJPOOJVBQHR-UHFFFAOYSA-N
MW501.57 g/mol
LogP5.22
Rot. Bonds10

About 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one

1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one (PubChem CID 166799111) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one
PubChem CID166799111
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(CN(C)C)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C27H28FN7O2/c1-5-23(36)20-15-30-25(34-24-10-9-17(12-29-24)16-35(2)3)11-22(20)33-21-8-6-7-19(26(21)37-4)27-31-13-18(28)14-32-27/h6-15H,5,16H2,1-4H3,(H2,29,30,33,34)
InChIKeyFGWQJPOOJVBQHR-UHFFFAOYSA-N
XLogP5.22
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one (CID 166799111) is 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(CN(C)C)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC.
What is the InChIKey of 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one?
The InChIKey is FGWQJPOOJVBQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-5-23(36)20-15-30-25(34-24-10-9-17(12-29-24)16-35(2)3)11-22(20)33-21-8-6-7-19(26(21)37-4)27-31-13-18(28)14-32-27/h6-15H,5,16H2,1-4H3,(H2,29,30,33,34).
What are the key properties of 1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one?
1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one has a molecular weight of 501.57 g/mol, XLogP of 5.22, 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-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).