(2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C24H22ClFN6O3 — CID 135136961

About (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136961) has the molecular formula C24H22ClFN6O3 and a molecular weight of 496.93 g/mol. Its IUPAC name is (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 135136961
• Molecular Formula: C24H22ClFN6O3
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.14
• IUPAC Name: (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1C2CCC(CC2)C1CNc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F
• InChI: InChI=1S/C24H22ClFN6O3/c25-16-10-27-19-14(9-29-23(19)30-16)21-31-20(15-2-1-7-35-15)18(26)22(32-21)28-8-13-11-3-5-12(6-4-11)17(13)24(33)34/h1-2,7,9-13,17H,3-6,8H2,(H,29,30)(H,33,34)(H,28,31,32)/t11?,12?,13?,17-/m0/s1
• InChIKey: USYWIPVDJZJBSE-TWQBPCFXSA-N
• XLogP: 5.02
• TPSA: 129.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136961) is (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)C1CNc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F.

What is the InChIKey of (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is USYWIPVDJZJBSE-TWQBPCFXSA-N. The full InChI is InChI=1S/C24H22ClFN6O3/c25-16-10-27-19-14(9-29-23(19)30-16)21-31-20(15-2-1-7-35-15)18(26)22(32-21)28-8-13-11-3-5-12(6-4-11)17(13)24(33)34/h1-2,7,9-13,17H,3-6,8H2,(H,29,30)(H,33,34)(H,28,31,32)/t11?,12?,13?,17-/m0/s1.

What are the key properties of (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 496.93 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).