6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C29H20FN7O — CID 155308882

IUPAC6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1ccc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cc2n1
InChIInChI=1S/C29H20FN7O/c1-4-20-9-7-17-5-6-19(14-22(17)36-20)26-24(25-27(31)33-15-34-28(25)37(26)3)18-8-10-23(21(30)13-18)38-29-32-12-11-16(2)35-29/h1,5-15H,2-3H3,(H2,31,33,34)
InChIKeyNPKIMGUIYCYSQY-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.44
Rot. Bonds4

About 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155308882) has the molecular formula C29H20FN7O and a molecular weight of 501.53 g/mol. Its IUPAC name is 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155308882
Molecular FormulaC29H20FN7O
Molecular Weight501.53 g/mol
Exact Mass501.17
IUPAC Name6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1ccc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cc2n1
InChIInChI=1S/C29H20FN7O/c1-4-20-9-7-17-5-6-19(14-22(17)36-20)26-24(25-27(31)33-15-34-28(25)37(26)3)18-8-10-23(21(30)13-18)38-29-32-12-11-16(2)35-29/h1,5-15H,2-3H3,(H2,31,33,34)
InChIKeyNPKIMGUIYCYSQY-UHFFFAOYSA-N
XLogP5.44
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155308882) is 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1ccc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)cc2n1.
What is the InChIKey of 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NPKIMGUIYCYSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN7O/c1-4-20-9-7-17-5-6-19(14-22(17)36-20)26-24(25-27(31)33-15-34-28(25)37(26)3)18-8-10-23(21(30)13-18)38-29-32-12-11-16(2)35-29/h1,5-15H,2-3H3,(H2,31,33,34).
What are the key properties of 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 501.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethynylquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155308882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).