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(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C23H20FN5O2S — CID 155520374

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1csc2c(N[C@H]3C4C=CC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc12
InChIInChI=1S/C23H20FN5O2S/c1-10-9-32-19-17(10)27-21(15-8-26-20-14(15)6-13(24)7-25-20)29-22(19)28-18-12-4-2-11(3-5-12)16(18)23(30)31/h2,4,6-9,11-12,16,18H,3,5H2,1H3,(H,25,26)(H,30,31)(H,27,28,29)/t11?,12?,16-,18-/m0/s1
InChIKeyOZJJOPIZJBKSAU-XCLBFWBUSA-N
MW449.51 g/mol
LogP4.76
Rot. Bonds4

About (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 155520374) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID155520374
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCc1csc2c(N[C@H]3C4C=CC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc12
InChIInChI=1S/C23H20FN5O2S/c1-10-9-32-19-17(10)27-21(15-8-26-20-14(15)6-13(24)7-25-20)29-22(19)28-18-12-4-2-11(3-5-12)16(18)23(30)31/h2,4,6-9,11-12,16,18H,3,5H2,1H3,(H,25,26)(H,30,31)(H,27,28,29)/t11?,12?,16-,18-/m0/s1
InChIKeyOZJJOPIZJBKSAU-XCLBFWBUSA-N
XLogP4.76
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 155520374) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is Cc1csc2c(N[C@H]3C4C=CC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc12.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is OZJJOPIZJBKSAU-XCLBFWBUSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-10-9-32-19-17(10)27-21(15-8-26-20-14(15)6-13(24)7-25-20)29-22(19)28-18-12-4-2-11(3-5-12)16(18)23(30)31/h2,4,6-9,11-12,16,18H,3,5H2,1H3,(H,25,26)(H,30,31)(H,27,28,29)/t11?,12?,16-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylthieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 155520374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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