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

C29H27FN6O3 — CID 129228799

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1cccc1-c1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)n2)o1
InChIInChI=1S/C29H27FN6O3/c1-36-10-2-3-21(36)23-9-8-22(39-23)20-12-24(34-26-16-6-4-15(5-7-16)25(26)29(37)38)35-28(33-20)19-14-32-27-18(19)11-17(30)13-31-27/h2-3,8-16,25-26H,4-7H2,1H3,(H,31,32)(H,37,38)(H,33,34,35)
InChIKeyUEHQNAAIAYMPKC-UHFFFAOYSA-N
MW526.57 g/mol
LogP5.73
Rot. Bonds6

About 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228799) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228799
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1cccc1-c1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)n2)o1
InChIInChI=1S/C29H27FN6O3/c1-36-10-2-3-21(36)23-9-8-22(39-23)20-12-24(34-26-16-6-4-15(5-7-16)25(26)29(37)38)35-28(33-20)19-14-32-27-18(19)11-17(30)13-31-27/h2-3,8-16,25-26H,4-7H2,1H3,(H,31,32)(H,37,38)(H,33,34,35)
InChIKeyUEHQNAAIAYMPKC-UHFFFAOYSA-N
XLogP5.73
TPSA121.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-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-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228799) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-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-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1cccc1-c1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)n2)o1.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is UEHQNAAIAYMPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-36-10-2-3-21(36)23-9-8-22(39-23)20-12-24(34-26-16-6-4-15(5-7-16)25(26)29(37)38)35-28(33-20)19-14-32-27-18(19)11-17(30)13-31-27/h2-3,8-16,25-26H,4-7H2,1H3,(H,31,32)(H,37,38)(H,33,34,35).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 526.57 g/mol, XLogP of 5.73, 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-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).