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

C27H28F2N6O2S — CID 138746377

IUPAC3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN(C)Cc1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cs1
InChIInChI=1S/C27H28F2N6O2S/c1-35(2)11-17-7-15(12-38-17)23-21(29)26(32-22-14-5-3-13(4-6-14)20(22)27(36)37)34-25(33-23)19-10-31-24-18(19)8-16(28)9-30-24/h7-10,12-14,20,22H,3-6,11H2,1-2H3,(H,30,31)(H,36,37)(H,32,33,34)
InChIKeyIDKCNYPUKICLPQ-UHFFFAOYSA-N
MW538.62 g/mol
LogP5.39
Rot. Bonds7

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

3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138746377) has the molecular formula C27H28F2N6O2S and a molecular weight of 538.62 g/mol. Its IUPAC name is 3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138746377
Molecular FormulaC27H28F2N6O2S
Molecular Weight538.62 g/mol
Exact Mass538.20
IUPAC Name3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN(C)Cc1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cs1
InChIInChI=1S/C27H28F2N6O2S/c1-35(2)11-17-7-15(12-38-17)23-21(29)26(32-22-14-5-3-13(4-6-14)20(22)27(36)37)34-25(33-23)19-10-31-24-18(19)8-16(28)9-30-24/h7-10,12-14,20,22H,3-6,11H2,1-2H3,(H,30,31)(H,36,37)(H,32,33,34)
InChIKeyIDKCNYPUKICLPQ-UHFFFAOYSA-N
XLogP5.39
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138746377) is 3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CN(C)Cc1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cs1.
What is the InChIKey of 3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is IDKCNYPUKICLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2S/c1-35(2)11-17-7-15(12-38-17)23-21(29)26(32-22-14-5-3-13(4-6-14)20(22)27(36)37)34-25(33-23)19-10-31-24-18(19)8-16(28)9-30-24/h7-10,12-14,20,22H,3-6,11H2,1-2H3,(H,30,31)(H,36,37)(H,32,33,34).
What are the key properties of 3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 538.62 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-[(dimethylamino)methyl]thiophen-3-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138746377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).