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

C25H26F2N6O2 — CID 129228702

IUPAC3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1ccc(C2=C(F)C(NC3C4CCC(CC4)C3C(=O)O)N=C(c3c[nH]c4ncc(F)cc34)N2)c1
InChIInChI=1S/C25H26F2N6O2/c1-33-7-6-14(11-33)21-19(27)24(30-20-13-4-2-12(3-5-13)18(20)25(34)35)32-23(31-21)17-10-29-22-16(17)8-15(26)9-28-22/h6-13,18,20,24,30H,2-5H2,1H3,(H,28,29)(H,31,32)(H,34,35)
InChIKeyNGGDVSZULVSGNN-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.53
Rot. Bonds5

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

3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228702) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228702
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1ccc(C2=C(F)C(NC3C4CCC(CC4)C3C(=O)O)N=C(c3c[nH]c4ncc(F)cc34)N2)c1
InChIInChI=1S/C25H26F2N6O2/c1-33-7-6-14(11-33)21-19(27)24(30-20-13-4-2-12(3-5-13)18(20)25(34)35)32-23(31-21)17-10-29-22-16(17)8-15(26)9-28-22/h6-13,18,20,24,30H,2-5H2,1H3,(H,28,29)(H,31,32)(H,34,35)
InChIKeyNGGDVSZULVSGNN-UHFFFAOYSA-N
XLogP3.53
TPSA107.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228702) is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1ccc(C2=C(F)C(NC3C4CCC(CC4)C3C(=O)O)N=C(c3c[nH]c4ncc(F)cc34)N2)c1.
What is the InChIKey of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NGGDVSZULVSGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-33-7-6-14(11-33)21-19(27)24(30-20-13-4-2-12(3-5-13)18(20)25(34)35)32-23(31-21)17-10-29-22-16(17)8-15(26)9-28-22/h6-13,18,20,24,30H,2-5H2,1H3,(H,28,29)(H,31,32)(H,34,35).
What are the key properties of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).