1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline

C26H18N6O — CID 118707955

IUPAC1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
SMILESCn1cc(-c2cccc(Oc3nccc(-c4cncnc4)n3)c2)c2nc3ccccc3cc21
InChIInChI=1S/C26H18N6O/c1-32-15-21(25-24(32)12-18-5-2-3-8-22(18)30-25)17-6-4-7-20(11-17)33-26-29-10-9-23(31-26)19-13-27-16-28-14-19/h2-16H,1H3
InChIKeyWDFUORJKELNGOT-UHFFFAOYSA-N
MW430.47 g/mol
LogP5.43
Rot. Bonds4

About 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline

1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline (PubChem CID 118707955) has the molecular formula C26H18N6O and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline.

Molecular Properties

Compound Name1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
PubChem CID118707955
Molecular FormulaC26H18N6O
Molecular Weight430.47 g/mol
Exact Mass430.15
IUPAC Name1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
SMILESCn1cc(-c2cccc(Oc3nccc(-c4cncnc4)n3)c2)c2nc3ccccc3cc21
InChIInChI=1S/C26H18N6O/c1-32-15-21(25-24(32)12-18-5-2-3-8-22(18)30-25)17-6-4-7-20(11-17)33-26-29-10-9-23(31-26)19-13-27-16-28-14-19/h2-16H,1H3
InChIKeyWDFUORJKELNGOT-UHFFFAOYSA-N
XLogP5.43
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline?
The IUPAC name of 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline (CID 118707955) is 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline.
What is the SMILES notation for 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline?
The canonical SMILES for 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline is Cn1cc(-c2cccc(Oc3nccc(-c4cncnc4)n3)c2)c2nc3ccccc3cc21.
What is the InChIKey of 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline?
The InChIKey is WDFUORJKELNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O/c1-32-15-21(25-24(32)12-18-5-2-3-8-22(18)30-25)17-6-4-7-20(11-17)33-26-29-10-9-23(31-26)19-13-27-16-28-14-19/h2-16H,1H3.
What are the key properties of 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline?
1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline has a molecular weight of 430.47 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(4-pyrimidin-5-ylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline is sourced from PubChem (CID 118707955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).