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

C28H29FN6O3 — CID 129228812

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCCC3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C28H29FN6O3/c29-17-11-18-19(14-31-26(18)30-13-17)27-32-20(21-7-8-23(38-21)35-9-1-2-10-35)12-22(34-27)33-25-16-5-3-15(4-6-16)24(25)28(36)37/h7-8,11-16,24-25H,1-6,9-10H2,(H,30,31)(H,36,37)(H,32,33,34)
InChIKeyHTPBVPVUUCNNTP-UHFFFAOYSA-N
MW516.58 g/mol
LogP5.32
Rot. Bonds6

About 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-pyrrolidin-1-ylfuran-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-pyrrolidin-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228812) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-pyrrolidin-1-ylfuran-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-pyrrolidin-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228812
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCCC3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C28H29FN6O3/c29-17-11-18-19(14-31-26(18)30-13-17)27-32-20(21-7-8-23(38-21)35-9-1-2-10-35)12-22(34-27)33-25-16-5-3-15(4-6-16)24(25)28(36)37/h7-8,11-16,24-25H,1-6,9-10H2,(H,30,31)(H,36,37)(H,32,33,34)
InChIKeyHTPBVPVUUCNNTP-UHFFFAOYSA-N
XLogP5.32
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-pyrrolidin-1-ylfuran-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-pyrrolidin-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228812) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-pyrrolidin-1-ylfuran-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-pyrrolidin-1-ylfuran-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-pyrrolidin-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCCC3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HTPBVPVUUCNNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c29-17-11-18-19(14-31-26(18)30-13-17)27-32-20(21-7-8-23(38-21)35-9-1-2-10-35)12-22(34-27)33-25-16-5-3-15(4-6-16)24(25)28(36)37/h7-8,11-16,24-25H,1-6,9-10H2,(H,30,31)(H,36,37)(H,32,33,34).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(5-pyrrolidin-1-ylfuran-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-pyrrolidin-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 516.58 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyrrolidin-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).