propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C29H33FN6O2 — CID 167207847

IUPACpropan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNc1cc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc(F)c1C
InChIInChI=1S/C29H33FN6O2/c1-17(2)38-29(37)21-12-22-26(20-13-23(30)18(3)24(14-20)31-4)27(34-28(22)33-16-21)19-6-7-25(32-15-19)36-10-8-35(5)9-11-36/h6-7,12-17,31H,8-11H2,1-5H3,(H,33,34)
InChIKeyHXCOHMWXYAGXJC-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.10
Rot. Bonds6

About propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 167207847) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID167207847
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Namepropan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNc1cc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc(F)c1C
InChIInChI=1S/C29H33FN6O2/c1-17(2)38-29(37)21-12-22-26(20-13-23(30)18(3)24(14-20)31-4)27(34-28(22)33-16-21)19-6-7-25(32-15-19)36-10-8-35(5)9-11-36/h6-7,12-17,31H,8-11H2,1-5H3,(H,33,34)
InChIKeyHXCOHMWXYAGXJC-UHFFFAOYSA-N
XLogP5.10
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate 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 propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 167207847) is propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CNc1cc(-c2c(-c3ccc(N4CCN(C)CC4)nc3)[nH]c3ncc(C(=O)OC(C)C)cc23)cc(F)c1C.
What is the InChIKey of propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is HXCOHMWXYAGXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-17(2)38-29(37)21-12-22-26(20-13-23(30)18(3)24(14-20)31-4)27(34-28(22)33-16-21)19-6-7-25(32-15-19)36-10-8-35(5)9-11-36/h6-7,12-17,31H,8-11H2,1-5H3,(H,33,34).
What are the key properties of propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-fluoro-4-methyl-5-(methylamino)phenyl]-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 167207847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).