3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid

C24H25ClFN5O2 — CID 71251281

IUPAC3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25ClFN5O2/c25-15-4-16-17(10-28-21(16)27-9-15)22-29-11-18(26)23(31-22)30-19(5-20(32)33)24-6-12-1-13(7-24)3-14(2-12)8-24/h4,9-14,19H,1-3,5-8H2,(H,27,28)(H,32,33)(H,29,30,31)
InChIKeyRGFGDGZIEAULMR-UHFFFAOYSA-N
MW469.95 g/mol
LogP5.28
Rot. Bonds6

About 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid

3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid (PubChem CID 71251281) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid
PubChem CID71251281
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.95 g/mol
Exact Mass469.17
IUPAC Name3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25ClFN5O2/c25-15-4-16-17(10-28-21(16)27-9-15)22-29-11-18(26)23(31-22)30-19(5-20(32)33)24-6-12-1-13(7-24)3-14(2-12)8-24/h4,9-14,19H,1-3,5-8H2,(H,27,28)(H,32,33)(H,29,30,31)
InChIKeyRGFGDGZIEAULMR-UHFFFAOYSA-N
XLogP5.28
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Pimodivir
CID 67286591
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303748
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
cis-(1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 68007079
(1S,2S)-2-(2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 68007420
trans-(1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 68101761
cis-(1S,2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 68101827
(1R,2S,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 90161819
(2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303771
(2S,3S)-3-[[5-fluoro-2-(7-fluoro-5-methyl-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303870
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 142462986
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145402050

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid (CID 71251281) is 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid is O=C(O)CC(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid?
The InChIKey is RGFGDGZIEAULMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c25-15-4-16-17(10-28-21(16)27-9-15)22-29-11-18(26)23(31-22)30-19(5-20(32)33)24-6-12-1-13(7-24)3-14(2-12)8-24/h4,9-14,19H,1-3,5-8H2,(H,27,28)(H,32,33)(H,29,30,31).
What are the key properties of 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid?
3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid has a molecular weight of 469.95 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 71251281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).