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

C24H23FN6O2 — CID 155543036

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cnc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc2c1
InChIInChI=1S/C24H23FN6O2/c1-11-6-17-20(26-8-11)23(30-19-13-4-2-12(3-5-13)18(19)24(32)33)31-22(29-17)16-10-28-21-15(16)7-14(25)9-27-21/h6-10,12-13,18-19H,2-5H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t12?,13?,18-,19-/m0/s1
InChIKeyBESBQOIHSSWQPR-IBYVOGSZSA-N
MW446.49 g/mol
LogP4.32
Rot. Bonds4

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

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155543036) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155543036
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cnc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc2c1
InChIInChI=1S/C24H23FN6O2/c1-11-6-17-20(26-8-11)23(30-19-13-4-2-12(3-5-13)18(19)24(32)33)31-22(29-17)16-10-28-21-15(16)7-14(25)9-27-21/h6-10,12-13,18-19H,2-5H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t12?,13?,18-,19-/m0/s1
InChIKeyBESBQOIHSSWQPR-IBYVOGSZSA-N
XLogP4.32
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]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 (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155543036) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1cnc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc2c1.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BESBQOIHSSWQPR-IBYVOGSZSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-11-6-17-20(26-8-11)23(30-19-13-4-2-12(3-5-13)18(19)24(32)33)31-22(29-17)16-10-28-21-15(16)7-14(25)9-27-21/h6-10,12-13,18-19H,2-5H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t12?,13?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 446.49 g/mol, XLogP of 4.32, 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-methylpyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155543036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).