[(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate

C21H26F2N6O2 — CID 138646413

IUPAC[(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCCC[C@@H](C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H26F2N6O2/c1-4-29(5-2)21(30)31-8-6-7-13(3)27-20-17(23)12-26-19(28-20)16-11-25-18-15(16)9-14(22)10-24-18/h9-13H,4-8H2,1-3H3,(H,24,25)(H,26,27,28)/t13-/m1/s1
InChIKeyHTJCELVQUUBUQU-CYBMUJFWSA-N
MW432.48 g/mol
LogP4.36
Rot. Bonds9

About [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate

[(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate (PubChem CID 138646413) has the molecular formula C21H26F2N6O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate
PubChem CID138646413
Molecular FormulaC21H26F2N6O2
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name[(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCCC[C@@H](C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C21H26F2N6O2/c1-4-29(5-2)21(30)31-8-6-7-13(3)27-20-17(23)12-26-19(28-20)16-11-25-18-15(16)9-14(22)10-24-18/h9-13H,4-8H2,1-3H3,(H,24,25)(H,26,27,28)/t13-/m1/s1
InChIKeyHTJCELVQUUBUQU-CYBMUJFWSA-N
XLogP4.36
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate with MolForge

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Related Compounds

(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide
CID 121353524
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
CID 78109709
(3S)-5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid
CID 126733426
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
2-aminoethyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 162500465
2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid
CID 134308907
3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen
CID 158117346
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 118728822
N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide
CID 71533382
3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid
CID 126733456
5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid
CID 159891063
(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide
CID 71251242

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate?
The IUPAC name of [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate (CID 138646413) is [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate.
What is the SMILES notation for [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate?
The canonical SMILES for [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate is CCN(CC)C(=O)OCCC[C@@H](C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate?
The InChIKey is HTJCELVQUUBUQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26F2N6O2/c1-4-29(5-2)21(30)31-8-6-7-13(3)27-20-17(23)12-26-19(28-20)16-11-25-18-15(16)9-14(22)10-24-18/h9-13H,4-8H2,1-3H3,(H,24,25)(H,26,27,28)/t13-/m1/s1.
What are the key properties of [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate?
[(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate has a molecular weight of 432.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate is sourced from PubChem (CID 138646413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).