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

C25H18N6O — CID 118707952

IUPAC1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline
SMILESCn1cc(-c2cccc(Oc3nccc(-c4cn[nH]c4)n3)c2)c2nc3ccccc3cc21
InChIInChI=1S/C25H18N6O/c1-31-15-20(24-23(31)12-17-5-2-3-8-21(17)29-24)16-6-4-7-19(11-16)32-25-26-10-9-22(30-25)18-13-27-28-14-18/h2-15H,1H3,(H,27,28)
InChIKeyIMFCUDOVYBTVFV-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.37
Rot. Bonds4

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

1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline (PubChem CID 118707952) has the molecular formula C25H18N6O and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline.

Molecular Properties

Compound Name1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline
PubChem CID118707952
Molecular FormulaC25H18N6O
Molecular Weight418.46 g/mol
Exact Mass418.15
IUPAC Name1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline
SMILESCn1cc(-c2cccc(Oc3nccc(-c4cn[nH]c4)n3)c2)c2nc3ccccc3cc21
InChIInChI=1S/C25H18N6O/c1-31-15-20(24-23(31)12-17-5-2-3-8-21(17)29-24)16-6-4-7-19(11-16)32-25-26-10-9-22(30-25)18-13-27-28-14-18/h2-15H,1H3,(H,27,28)
InChIKeyIMFCUDOVYBTVFV-UHFFFAOYSA-N
XLogP5.37
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline?
The IUPAC name of 1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline (CID 118707952) is 1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline.
What is the SMILES notation for 1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline?
The canonical SMILES for 1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline is Cn1cc(-c2cccc(Oc3nccc(-c4cn[nH]c4)n3)c2)c2nc3ccccc3cc21.
What is the InChIKey of 1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline?
The InChIKey is IMFCUDOVYBTVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O/c1-31-15-20(24-23(31)12-17-5-2-3-8-21(17)29-24)16-6-4-7-19(11-16)32-25-26-10-9-22(30-25)18-13-27-28-14-18/h2-15H,1H3,(H,27,28).
What are the key properties of 1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline?
1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline has a molecular weight of 418.46 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]pyrrolo[3,2-b]quinoline is sourced from PubChem (CID 118707952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).