methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate

C25H24FN5O2 — CID 118033889

IUPACmethyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(F)cnc2c(C(C)(C)CNc3cc(-c4ccc(C)nc4)ncn3)cccc12
InChIInChI=1S/C25H24FN5O2/c1-15-8-9-16(11-27-15)20-10-21(31-14-30-20)29-13-25(2,3)18-7-5-6-17-22(24(32)33-4)19(26)12-28-23(17)18/h5-12,14H,13H2,1-4H3,(H,29,30,31)
InChIKeyVHOCUGJSFAGLGA-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.71
Rot. Bonds6

About methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate

methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate (PubChem CID 118033889) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate
PubChem CID118033889
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Namemethyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(F)cnc2c(C(C)(C)CNc3cc(-c4ccc(C)nc4)ncn3)cccc12
InChIInChI=1S/C25H24FN5O2/c1-15-8-9-16(11-27-15)20-10-21(31-14-30-20)29-13-25(2,3)18-7-5-6-17-22(24(32)33-4)19(26)12-28-23(17)18/h5-12,14H,13H2,1-4H3,(H,29,30,31)
InChIKeyVHOCUGJSFAGLGA-UHFFFAOYSA-N
XLogP4.71
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate?
The IUPAC name of methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate (CID 118033889) is methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate?
The canonical SMILES for methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate is COC(=O)c1c(F)cnc2c(C(C)(C)CNc3cc(-c4ccc(C)nc4)ncn3)cccc12.
What is the InChIKey of methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate?
The InChIKey is VHOCUGJSFAGLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15-8-9-16(11-27-15)20-10-21(31-14-30-20)29-13-25(2,3)18-7-5-6-17-22(24(32)33-4)19(26)12-28-23(17)18/h5-12,14H,13H2,1-4H3,(H,29,30,31).
What are the key properties of methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate?
methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-8-[2-methyl-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylate is sourced from PubChem (CID 118033889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).