methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate

C24H23N5O2 — CID 134368384

IUPACmethyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate
SMILESCOC(=O)c1ccc(C(C)CNc2cc(-c3ccc(C)nc3)ncn2)c2ncccc12
InChIInChI=1S/C24H23N5O2/c1-15(18-8-9-20(24(30)31-3)19-5-4-10-25-23(18)19)12-27-22-11-21(28-14-29-22)17-7-6-16(2)26-13-17/h4-11,13-15H,12H2,1-3H3,(H,27,28,29)
InChIKeyFMPQMXXWWNVOSK-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.40
Rot. Bonds6

About methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate

methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate (PubChem CID 134368384) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate
PubChem CID134368384
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Namemethyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate
SMILESCOC(=O)c1ccc(C(C)CNc2cc(-c3ccc(C)nc3)ncn2)c2ncccc12
InChIInChI=1S/C24H23N5O2/c1-15(18-8-9-20(24(30)31-3)19-5-4-10-25-23(18)19)12-27-22-11-21(28-14-29-22)17-7-6-16(2)26-13-17/h4-11,13-15H,12H2,1-3H3,(H,27,28,29)
InChIKeyFMPQMXXWWNVOSK-UHFFFAOYSA-N
XLogP4.40
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate?
The IUPAC name of methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate (CID 134368384) is methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate.
What is the SMILES notation for methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate?
The canonical SMILES for methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate is COC(=O)c1ccc(C(C)CNc2cc(-c3ccc(C)nc3)ncn2)c2ncccc12.
What is the InChIKey of methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate?
The InChIKey is FMPQMXXWWNVOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-15(18-8-9-20(24(30)31-3)19-5-4-10-25-23(18)19)12-27-22-11-21(28-14-29-22)17-7-6-16(2)26-13-17/h4-11,13-15H,12H2,1-3H3,(H,27,28,29).
What are the key properties of methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate?
methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate is sourced from PubChem (CID 134368384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).