[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol

C26H32FN5O4S — CID 134139098

IUPAC[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol
SMILESCCS(=O)(=O)c1cc(Nc2ncc(F)c(N(C)c3cc(CO)c(C)cc3C)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H32FN5O4S/c1-5-37(34,35)22-13-20(12-21(14-22)32-6-8-36-9-7-32)29-26-28-15-23(27)25(30-26)31(4)24-11-19(16-33)17(2)10-18(24)3/h10-15,33H,5-9,16H2,1-4H3,(H,28,29,30)
InChIKeyIPKFWIAZRFRRRB-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.87
Rot. Bonds8

About [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol

[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol (PubChem CID 134139098) has the molecular formula C26H32FN5O4S and a molecular weight of 529.64 g/mol. Its IUPAC name is [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol.

Molecular Properties

Compound Name[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol
PubChem CID134139098
Molecular FormulaC26H32FN5O4S
Molecular Weight529.64 g/mol
Exact Mass529.22
IUPAC Name[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol
SMILESCCS(=O)(=O)c1cc(Nc2ncc(F)c(N(C)c3cc(CO)c(C)cc3C)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H32FN5O4S/c1-5-37(34,35)22-13-20(12-21(14-22)32-6-8-36-9-7-32)29-26-28-15-23(27)25(30-26)31(4)24-11-19(16-33)17(2)10-18(24)3/h10-15,33H,5-9,16H2,1-4H3,(H,28,29,30)
InChIKeyIPKFWIAZRFRRRB-UHFFFAOYSA-N
XLogP3.87
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol with MolForge

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Related Compounds

[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol
CID 25015557
2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde
CID 87669436
[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 69322619
[3-[[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-[(2-fluorophenyl)methyl]amino]-4-methylphenyl]methanol
CID 134147801
4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-N-(3-methylsulfonyl-5-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 67435402
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 25014844
benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol
CID 87689342
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine
CID 42645951
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-5-methoxyphenyl]methanol
CID 25015026
5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117077966
N-[2-[7-fluoro-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162939

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol?
The IUPAC name of [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol (CID 134139098) is [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol.
What is the SMILES notation for [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol?
The canonical SMILES for [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol is CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(C)c3cc(CO)c(C)cc3C)n2)cc(N2CCOCC2)c1.
What is the InChIKey of [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol?
The InChIKey is IPKFWIAZRFRRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4S/c1-5-37(34,35)22-13-20(12-21(14-22)32-6-8-36-9-7-32)29-26-28-15-23(27)25(30-26)31(4)24-11-19(16-33)17(2)10-18(24)3/h10-15,33H,5-9,16H2,1-4H3,(H,28,29,30).
What are the key properties of [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol?
[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol has a molecular weight of 529.64 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol is sourced from PubChem (CID 134139098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).