1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid

C21H22FN5O2S — CID 123852470

IUPAC1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3ccc(CN4C=C(S(=O)O)CC4)c3)n2)c1
InChIInChI=1S/C21H22FN5O2S/c1-14-7-15(2)9-17(8-14)24-21-23-10-19(22)20(25-21)27-6-3-16(12-27)11-26-5-4-18(13-26)30(28)29/h3,6-10,12-13H,4-5,11H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyJFMIWMKUBPCUHD-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.04
Rot. Bonds6

About 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid

1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid (PubChem CID 123852470) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid.

Molecular Properties

Compound Name1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid
PubChem CID123852470
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3ccc(CN4C=C(S(=O)O)CC4)c3)n2)c1
InChIInChI=1S/C21H22FN5O2S/c1-14-7-15(2)9-17(8-14)24-21-23-10-19(22)20(25-21)27-6-3-16(12-27)11-26-5-4-18(13-26)30(28)29/h3,6-10,12-13H,4-5,11H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyJFMIWMKUBPCUHD-UHFFFAOYSA-N
XLogP4.04
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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]-4-(furan-3-yl)pyrrol-3-yl]methyl]azetidin-3-ol
CID 53233085
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-[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
2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid
CID 72703028
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
5-fluoro-4-imidazol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383489
6-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67278368
2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 172629215
5-bromo-N-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-2-amine
CID 70900722
[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid
CID 175256739

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid?
The IUPAC name of 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid (CID 123852470) is 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid.
What is the SMILES notation for 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid?
The canonical SMILES for 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid is Cc1cc(C)cc(Nc2ncc(F)c(-n3ccc(CN4C=C(S(=O)O)CC4)c3)n2)c1.
What is the InChIKey of 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid?
The InChIKey is JFMIWMKUBPCUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-14-7-15(2)9-17(8-14)24-21-23-10-19(22)20(25-21)27-6-3-16(12-27)11-26-5-4-18(13-26)30(28)29/h3,6-10,12-13H,4-5,11H2,1-2H3,(H,28,29)(H,23,24,25).
What are the key properties of 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid?
1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid has a molecular weight of 427.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]pyrrol-3-yl]methyl]-2,3-dihydropyrrole-4-sulfinic acid is sourced from PubChem (CID 123852470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).