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

C28H25F2N5O2S — CID 129228996

IUPAC3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1NC1N=C(c2c[nH]c3ncc(F)cc23)NC(c2cc3ccccc3s2)=C1F
InChIInChI=1S/C28H25F2N5O2S/c29-16-10-17-18(12-32-25(17)31-11-16)26-34-24(20-9-15-3-1-2-4-19(15)38-20)22(30)27(35-26)33-23-14-7-5-13(6-8-14)21(23)28(36)37/h1-4,9-14,21,23,27,33H,5-8H2,(H,31,32)(H,34,35)(H,36,37)
InChIKeyMOWXZMXOLGFOPW-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.41
Rot. Bonds5

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

3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228996) has the molecular formula C28H25F2N5O2S and a molecular weight of 533.60 g/mol. Its IUPAC name is 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228996
Molecular FormulaC28H25F2N5O2S
Molecular Weight533.60 g/mol
Exact Mass533.17
IUPAC Name3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1NC1N=C(c2c[nH]c3ncc(F)cc23)NC(c2cc3ccccc3s2)=C1F
InChIInChI=1S/C28H25F2N5O2S/c29-16-10-17-18(12-32-25(17)31-11-16)26-34-24(20-9-15-3-1-2-4-19(15)38-20)22(30)27(35-26)33-23-14-7-5-13(6-8-14)21(23)28(36)37/h1-4,9-14,21,23,27,33H,5-8H2,(H,31,32)(H,34,35)(H,36,37)
InChIKeyMOWXZMXOLGFOPW-UHFFFAOYSA-N
XLogP5.41
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-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-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228996) is 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1NC1N=C(c2c[nH]c3ncc(F)cc23)NC(c2cc3ccccc3s2)=C1F.
What is the InChIKey of 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MOWXZMXOLGFOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O2S/c29-16-10-17-18(12-32-25(17)31-11-16)26-34-24(20-9-15-3-1-2-4-19(15)38-20)22(30)27(35-26)33-23-14-7-5-13(6-8-14)21(23)28(36)37/h1-4,9-14,21,23,27,33H,5-8H2,(H,31,32)(H,34,35)(H,36,37).
What are the key properties of 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 533.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).