2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone

C27H33FN6O3 — CID 58513700

IUPAC2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cn(-c2nc(Nc3cc(C)c(OCC(=O)N4CCCC4)c(C)c3)ncc2F)cc1CN1CC(O)C1
InChIInChI=1S/C27H33FN6O3/c1-17-8-21(9-18(2)25(17)37-16-24(36)33-6-4-5-7-33)30-27-29-10-23(28)26(31-27)34-11-19(3)20(13-34)12-32-14-22(35)15-32/h8-11,13,22,35H,4-7,12,14-16H2,1-3H3,(H,29,30,31)
InChIKeyQVFHPRLROKAQAU-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.25
Rot. Bonds8

About 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 58513700) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID58513700
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cn(-c2nc(Nc3cc(C)c(OCC(=O)N4CCCC4)c(C)c3)ncc2F)cc1CN1CC(O)C1
InChIInChI=1S/C27H33FN6O3/c1-17-8-21(9-18(2)25(17)37-16-24(36)33-6-4-5-7-33)30-27-29-10-23(28)26(31-27)34-11-19(3)20(13-34)12-32-14-22(35)15-32/h8-11,13,22,35H,4-7,12,14-16H2,1-3H3,(H,29,30,31)
InChIKeyQVFHPRLROKAQAU-UHFFFAOYSA-N
XLogP3.25
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
CID 70669716
1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol
CID 53233085
(3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
CID 122192148
2-[4-[[4-methyl-1-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrol-3-yl]methyl]piperazin-1-yl]ethanol
CID 66993632
2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol
CID 58513659
2-[4-[[1-[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]piperazin-1-yl]ethanol
CID 53233206
[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58513647
2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037
1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 66993771
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
CID 115962201
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
2-[2,6-dimethyl-4-[3-(methylamino)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 119490646

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone (CID 58513700) is 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone is Cc1cn(-c2nc(Nc3cc(C)c(OCC(=O)N4CCCC4)c(C)c3)ncc2F)cc1CN1CC(O)C1.
What is the InChIKey of 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is QVFHPRLROKAQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-17-8-21(9-18(2)25(17)37-16-24(36)33-6-4-5-7-33)30-27-29-10-23(28)26(31-27)34-11-19(3)20(13-34)12-32-14-22(35)15-32/h8-11,13,22,35H,4-7,12,14-16H2,1-3H3,(H,29,30,31).
What are the key properties of 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 508.60 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-4-[3-[(3-hydroxyazetidin-1-yl)methyl]-4-methylpyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 58513700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).