5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine

C18H15F2N6+ — CID 123146963

IUPAC5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(-c2c[nH]c3nc[nH+]cc23)ncc1F)c1ccc(F)cc1
InChIInChI=1S/C18H14F2N6/c1-10(11-2-4-12(19)5-3-11)25-18-15(20)8-23-17(26-18)14-7-22-16-13(14)6-21-9-24-16/h2-10H,1H3,(H,21,22,24)(H,23,25,26)/p+1/t10-/m1/s1
InChIKeyULRQHKTUCPICJK-SNVBAGLBSA-O
MW353.36 g/mol
LogP3.29
Rot. Bonds4

About 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine

5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine (PubChem CID 123146963) has the molecular formula C18H15F2N6+ and a molecular weight of 353.36 g/mol. Its IUPAC name is 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine
PubChem CID123146963
Molecular FormulaC18H15F2N6+
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine
SMILESC[C@@H](Nc1nc(-c2c[nH]c3nc[nH+]cc23)ncc1F)c1ccc(F)cc1
InChIInChI=1S/C18H14F2N6/c1-10(11-2-4-12(19)5-3-11)25-18-15(20)8-23-17(26-18)14-7-22-16-13(14)6-21-9-24-16/h2-10H,1H3,(H,21,22,24)(H,23,25,26)/p+1/t10-/m1/s1
InChIKeyULRQHKTUCPICJK-SNVBAGLBSA-O
XLogP3.29
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
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
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
CID 161112624
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen
CID 161374382
(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
[(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
5-fluoro-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80801900
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
(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
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen
CID 158111084
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine
CID 122518670

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine (CID 123146963) is 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine is C[C@@H](Nc1nc(-c2c[nH]c3nc[nH+]cc23)ncc1F)c1ccc(F)cc1.
What is the InChIKey of 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine?
The InChIKey is ULRQHKTUCPICJK-SNVBAGLBSA-O. The full InChI is InChI=1S/C18H14F2N6/c1-10(11-2-4-12(19)5-3-11)25-18-15(20)8-23-17(26-18)14-7-22-16-13(14)6-21-9-24-16/h2-10H,1H3,(H,21,22,24)(H,23,25,26)/p+1/t10-/m1/s1.
What are the key properties of 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine?
5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine has a molecular weight of 353.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123146963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).