3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C29H32FN7O3 — CID 129228807

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN1CCN(c2ccc(-c3cc(NC4C5CCC(CC5)C4C(=O)O)nc(-c4c[nH]c5ncc(F)cc45)n3)o2)CC1
InChIInChI=1S/C29H32FN7O3/c1-36-8-10-37(11-9-36)24-7-6-22(40-24)21-13-23(34-26-17-4-2-16(3-5-17)25(26)29(38)39)35-28(33-21)20-15-32-27-19(20)12-18(30)14-31-27/h6-7,12-17,25-26H,2-5,8-11H2,1H3,(H,31,32)(H,38,39)(H,33,34,35)
InChIKeySIQOQOOFZNOFFW-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.47
Rot. Bonds6

About 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228807) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228807
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN1CCN(c2ccc(-c3cc(NC4C5CCC(CC5)C4C(=O)O)nc(-c4c[nH]c5ncc(F)cc45)n3)o2)CC1
InChIInChI=1S/C29H32FN7O3/c1-36-8-10-37(11-9-36)24-7-6-22(40-24)21-13-23(34-26-17-4-2-16(3-5-17)25(26)29(38)39)35-28(33-21)20-15-32-27-19(20)12-18(30)14-31-27/h6-7,12-17,25-26H,2-5,8-11H2,1H3,(H,31,32)(H,38,39)(H,33,34,35)
InChIKeySIQOQOOFZNOFFW-UHFFFAOYSA-N
XLogP4.47
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid 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 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228807) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CN1CCN(c2ccc(-c3cc(NC4C5CCC(CC5)C4C(=O)O)nc(-c4c[nH]c5ncc(F)cc45)n3)o2)CC1.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SIQOQOOFZNOFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-36-8-10-37(11-9-36)24-7-6-22(40-24)21-13-23(34-26-17-4-2-16(3-5-17)25(26)29(38)39)35-28(33-21)20-15-32-27-19(20)12-18(30)14-31-27/h6-7,12-17,25-26H,2-5,8-11H2,1H3,(H,31,32)(H,38,39)(H,33,34,35).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 545.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazin-1-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).