(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C20H20FN5O3 — CID 145402026

IUPAC(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccoc12
InChIInChI=1S/C20H20FN5O3/c1-20(2,3)14(7-15(27)28)25-19-16-13(4-5-29-16)24-18(26-19)12-9-23-17-11(12)6-10(21)8-22-17/h4-6,8-9,14H,7H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1
InChIKeyKXAMWGFKKBERDB-CQSZACIVSA-N
MW397.41 g/mol
LogP4.21
Rot. Bonds5

About (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 145402026) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID145402026
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccoc12
InChIInChI=1S/C20H20FN5O3/c1-20(2,3)14(7-15(27)28)25-19-16-13(4-5-29-16)24-18(26-19)12-9-23-17-11(12)6-10(21)8-22-17/h4-6,8-9,14H,7H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1
InChIKeyKXAMWGFKKBERDB-CQSZACIVSA-N
XLogP4.21
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-6-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 25165372
2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]furo[3,2-d]pyrimidin-4-amine
CID 60167905
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401999
US10987354, Example 8
CID 135136908
(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
CID 663984
(2-Ethylbenzofuro[3,2-d]pyrimidin-4-yl)-L-tryptophan
CID 664982
N-(2-(1H-imidazol-4-yl)ethyl)-2-methylbenzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6602795
(2S)-2-[[6-(2-methylfuran-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]oxy]-2-phenylethanamine
CID 137646508
methyl 1-benzyl-5-[(2-furylmethyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26219717
(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 164117739
4-Morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992288
N-(1-methyl-1H-imidazol-4-yl)-2-(2-phenylpyrrolidin-1-yl)furo[3,2-d]pyrimidin-4-amine
CID 142498070

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 145402026) is (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccoc12.
What is the InChIKey of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is KXAMWGFKKBERDB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-20(2,3)14(7-15(27)28)25-19-16-13(4-5-29-16)24-18(26-19)12-9-23-17-11(12)6-10(21)8-22-17/h4-6,8-9,14H,7H2,1-3H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1.
What are the key properties of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 397.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 145402026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).