ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C98H104F6N18O14S3 — CID 159756759

IUPACethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(NC(C)CO)n2)cc1.CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(OC)c5)CC4)cc3)c(NC(C)CO)n2)cc1.[H]N=S(=O)(CC)c1ccc(Nc2ncc(-c3ccc(NC(=O)Cc4cccc(C(F)(F)F)c4)cc3)c(NC(C)CO)n2)cc1
InChIInChI=1S/C34H35F3N6O5S.C34H38N6O6S.C30H31F3N6O3S/c1-4-48-32(46)43-49(3,47)27-14-12-26(13-15-27)41-31-38-19-28(29(42-31)39-21(2)20-44)22-8-10-25(11-9-22)40-30(45)33(16-17-33)23-6-5-7-24(18-23)34(35,36)37;1-5-46-33(43)40-47(4,44)28-15-13-26(14-16-28)38-32-35-20-29(30(39-32)36-22(2)21-41)23-9-11-25(12-10-23)37-31(42)34(17-18-34)24-7-6-8-27(19-24)45-3;1-3-43(34,42)25-13-11-24(12-14-25)38-29-35-17-26(28(39-29)36-19(2)18-40)21-7-9-23(10-8-21)37-27(41)16-20-5-4-6-22(15-20)30(31,32)33/h5-15,18-19,21,44H,4,16-17,20H2,1-3H3,(H,40,45)(H2,38,39,41,42);6-16,19-20,22,41H,5,17-18,21H2,1-4H3,(H,37,42)(H2,35,36,38,39);4-15,17,19,34,40H,3,16,18H2,1-2H3,(H,37,41)(H2,35,36,38,39)
InChIKeyNEJBMBQDPAFTPH-UHFFFAOYSA-N
MW1968.21 g/mol
LogP19.26
Rot. Bonds34

About ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide

ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 159756759) has the molecular formula C98H104F6N18O14S3 and a molecular weight of 1968.21 g/mol. Its IUPAC name is ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Nameethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID159756759
Molecular FormulaC98H104F6N18O14S3
Molecular Weight1968.21 g/mol
Exact Mass1966.70
IUPAC Nameethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(NC(C)CO)n2)cc1.CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(OC)c5)CC4)cc3)c(NC(C)CO)n2)cc1.[H]N=S(=O)(CC)c1ccc(Nc2ncc(-c3ccc(NC(=O)Cc4cccc(C(F)(F)F)c4)cc3)c(NC(C)CO)n2)cc1
InChIInChI=1S/C34H35F3N6O5S.C34H38N6O6S.C30H31F3N6O3S/c1-4-48-32(46)43-49(3,47)27-14-12-26(13-15-27)41-31-38-19-28(29(42-31)39-21(2)20-44)22-8-10-25(11-9-22)40-30(45)33(16-17-33)23-6-5-7-24(18-23)34(35,36)37;1-5-46-33(43)40-47(4,44)28-15-13-26(14-16-28)38-32-35-20-29(30(39-32)36-22(2)21-41)23-9-11-25(12-10-23)37-31(42)34(17-18-34)24-7-6-8-27(19-24)45-3;1-3-43(34,42)25-13-11-24(12-14-25)38-29-35-17-26(28(39-29)36-19(2)18-40)21-7-9-23(10-8-21)37-27(41)16-20-5-4-6-22(15-20)30(31,32)33/h5-15,18-19,21,44H,4,16-17,20H2,1-3H3,(H,40,45)(H2,38,39,41,42);6-16,19-20,22,41H,5,17-18,21H2,1-4H3,(H,37,42)(H2,35,36,38,39);4-15,17,19,34,40H,3,16,18H2,1-2H3,(H,37,41)(H2,35,36,38,39)
InChIKeyNEJBMBQDPAFTPH-UHFFFAOYSA-N
XLogP19.26
TPSA459.12 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001968.21
LogP ≤ 519.26
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Analyze ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-[4-[2-[4-(S-amino-N-butanoylsulfonimidoyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 143608090
CID 89293156
CID 89293156
N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 143608056
ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 158099820
ethyl N-[[4-[[5-(4-ethoxyphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89352518
N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
CID 59684683
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
ethyl N-[[3-[[5-(4-ethylphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985727
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59684694
ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985770
ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24994328
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 159756759) is ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide is CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(C(F)(F)F)c5)CC4)cc3)c(NC(C)CO)n2)cc1.CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NC(=O)C4(c5cccc(OC)c5)CC4)cc3)c(NC(C)CO)n2)cc1.[H]N=S(=O)(CC)c1ccc(Nc2ncc(-c3ccc(NC(=O)Cc4cccc(C(F)(F)F)c4)cc3)c(NC(C)CO)n2)cc1.
What is the InChIKey of ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NEJBMBQDPAFTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O5S.C34H38N6O6S.C30H31F3N6O3S/c1-4-48-32(46)43-49(3,47)27-14-12-26(13-15-27)41-31-38-19-28(29(42-31)39-21(2)20-44)22-8-10-25(11-9-22)40-30(45)33(16-17-33)23-6-5-7-24(18-23)34(35,36)37;1-5-46-33(43)40-47(4,44)28-15-13-26(14-16-28)38-32-35-20-29(30(39-32)36-22(2)21-41)23-9-11-25(12-10-23)37-31(42)34(17-18-34)24-7-6-8-27(19-24)45-3;1-3-43(34,42)25-13-11-24(12-14-25)38-29-35-17-26(28(39-29)36-19(2)18-40)21-7-9-23(10-8-21)37-27(41)16-20-5-4-6-22(15-20)30(31,32)33/h5-15,18-19,21,44H,4,16-17,20H2,1-3H3,(H,40,45)(H2,38,39,41,42);6-16,19-20,22,41H,5,17-18,21H2,1-4H3,(H,37,42)(H2,35,36,38,39);4-15,17,19,34,40H,3,16,18H2,1-2H3,(H,37,41)(H2,35,36,38,39).
What are the key properties of ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 1968.21 g/mol, XLogP of 19.26, 34 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 159756759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).