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

C24H24FN5O2 — CID 53233085

IUPAC1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(CN4CC(O)C4)c(-c4ccoc4)c3)n2)c1
InChIInChI=1S/C24H24FN5O2/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/h3-8,10,13-14,20,31H,9,11-12H2,1-2H3,(H,26,27,28)
InChIKeyUUNAWEMVKYOKQT-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.20
Rot. Bonds6

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

1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol (PubChem CID 53233085) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol
PubChem CID53233085
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(CN4CC(O)C4)c(-c4ccoc4)c3)n2)c1
InChIInChI=1S/C24H24FN5O2/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/h3-8,10,13-14,20,31H,9,11-12H2,1-2H3,(H,26,27,28)
InChIKeyUUNAWEMVKYOKQT-UHFFFAOYSA-N
XLogP4.20
TPSA79.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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
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
[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58513647
4-[4-(anilinomethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
CID 53232747
1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 66993771
5-fluoro-2-N-[4-(furan-3-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665778
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol
CID 118092822
(3R)-1-[[1-[2-[4-(2-hydroxyethoxy)-3,5-dimethylanilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
CID 122192148
5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine
CID 70900722
N-(3,5-dimethylphenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 11280419

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol (CID 53233085) is 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol is Cc1cc(C)cc(Nc2ncc(F)c(-n3cc(CN4CC(O)C4)c(-c4ccoc4)c3)n2)c1.
What is the InChIKey of 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol?
The InChIKey is UUNAWEMVKYOKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/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/h3-8,10,13-14,20,31H,9,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol?
1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol has a molecular weight of 433.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 53233085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).