(4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine

C20H25FN4O — CID 135284570

IUPAC(4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESC[C@H](COc1ccc(-c2ncnc3c2ccn3C)cc1F)CC(C)(C)N
InChIInChI=1S/C20H25FN4O/c1-13(10-20(2,3)22)11-26-17-6-5-14(9-16(17)21)18-15-7-8-25(4)19(15)24-12-23-18/h5-9,12-13H,10-11,22H2,1-4H3/t13-/m0/s1
InChIKeyDFWFNVJKNCYDTQ-ZDUSSCGKSA-N
MW356.45 g/mol
LogP3.92
Rot. Bonds6

About (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine

(4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 135284570) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID135284570
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESC[C@H](COc1ccc(-c2ncnc3c2ccn3C)cc1F)CC(C)(C)N
InChIInChI=1S/C20H25FN4O/c1-13(10-20(2,3)22)11-26-17-6-5-14(9-16(17)21)18-15-7-8-25(4)19(15)24-12-23-18/h5-9,12-13H,10-11,22H2,1-4H3/t13-/m0/s1
InChIKeyDFWFNVJKNCYDTQ-ZDUSSCGKSA-N
XLogP3.92
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine (CID 135284570) is (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine is C[C@H](COc1ccc(-c2ncnc3c2ccn3C)cc1F)CC(C)(C)N.
What is the InChIKey of (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is DFWFNVJKNCYDTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-13(10-20(2,3)22)11-26-17-6-5-14(9-16(17)21)18-15-7-8-25(4)19(15)24-12-23-18/h5-9,12-13H,10-11,22H2,1-4H3/t13-/m0/s1.
What are the key properties of (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
(4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 356.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 135284570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).