(3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C21H20ClFN6O3 — CID 135217951

IUPAC(3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2ccco2)c1F
InChIInChI=1S/C21H20ClFN6O3/c1-21(2,3)13(8-14(30)31)25-19-15(23)17(12-5-4-6-32-12)26-20(27-19)16-11-7-10(22)9-24-18(11)29-28-16/h4-7,9,13H,8H2,1-3H3,(H,30,31)(H,24,28,29)(H,25,26,27)/t13-/m1/s1
InChIKeyDKHZGCWHKWUJQS-CYBMUJFWSA-N
MW458.88 g/mol
LogP4.77
Rot. Bonds6

About (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

(3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 135217951) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 g/mol. Its IUPAC name is (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID135217951
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC Name(3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2ccco2)c1F
InChIInChI=1S/C21H20ClFN6O3/c1-21(2,3)13(8-14(30)31)25-19-15(23)17(12-5-4-6-32-12)26-20(27-19)16-11-7-10(22)9-24-18(11)29-28-16/h4-7,9,13H,8H2,1-3H3,(H,30,31)(H,24,28,29)(H,25,26,27)/t13-/m1/s1
InChIKeyDKHZGCWHKWUJQS-CYBMUJFWSA-N
XLogP4.77
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 135217951) is (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-c2ccco2)c1F.
What is the InChIKey of (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is DKHZGCWHKWUJQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c1-21(2,3)13(8-14(30)31)25-19-15(23)17(12-5-4-6-32-12)26-20(27-19)16-11-7-10(22)9-24-18(11)29-28-16/h4-7,9,13H,8H2,1-3H3,(H,30,31)(H,24,28,29)(H,25,26,27)/t13-/m1/s1.
What are the key properties of (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
(3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 458.88 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 135217951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).