1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol

C24H26FN5O2 — CID 70669716

IUPAC1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(CN4CC(O)C4)c(C4C=COC4)c3)n2)c1
InChIInChI=1S/C24H26FN5O2/c1-15-5-16(2)7-19(6-15)27-24-26-8-22(25)23(28-24)30-10-18(9-29-11-20(31)12-29)21(13-30)17-3-4-32-14-17/h3-8,10,13,17,20,31H,9,11-12,14H2,1-2H3,(H,26,27,28)
InChIKeyWOQONVUAOYFLFG-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.57
Rot. Bonds6

About 1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol

1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol (PubChem CID 70669716) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
PubChem CID70669716
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(CN4CC(O)C4)c(C4C=COC4)c3)n2)c1
InChIInChI=1S/C24H26FN5O2/c1-15-5-16(2)7-19(6-15)27-24-26-8-22(25)23(28-24)30-10-18(9-29-11-20(31)12-29)21(13-30)17-3-4-32-14-17/h3-8,10,13,17,20,31H,9,11-12,14H2,1-2H3,(H,26,27,28)
InChIKeyWOQONVUAOYFLFG-UHFFFAOYSA-N
XLogP3.57
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol
CID 53233085
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
[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58513647
4-[3-[(dimethylamino)methyl]pyrrol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
CID 58513679
1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid
CID 123852470
4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
CID 53232747
5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine
CID 70900722
1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 66993771
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
N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 121269145
1-(5-fluoro-2-hydrazinylpyrimidin-4-yl)pyrrolidine-3,4-diol
CID 106674672
1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol
CID 118700824

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
The IUPAC name of 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) is 1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol is Cc1cc(C)cc(Nc2ncc(F)c(-n3cc(CN4CC(O)C4)c(C4C=COC4)c3)n2)c1.
What is the InChIKey of 1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
The InChIKey is WOQONVUAOYFLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-15-5-16(2)7-19(6-15)27-24-26-8-22(25)23(28-24)30-10-18(9-29-11-20(31)12-29)21(13-30)17-3-4-32-14-17/h3-8,10,13,17,20,31H,9,11-12,14H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol?
1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol has a molecular weight of 435.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydrofuran-3-yl)-1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 70669716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).