ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide

C60H90N8O8S2 — CID 145407536

IUPACethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide
SMILESCC.CC(C)(C)CC(=O)N1CCC(O)C1.CC(C)=C(S)c1ccc(CNC=O)cc1.Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCCCC(N)=O)CC1
InChIInChI=1S/C36H50N6O5S.C12H15NOS.C10H19NO2.C2H6/c1-23(2)47-31-21-28(27-16-18-42(19-17-27)34(44)15-9-7-8-14-33(37)43)25(5)20-30(31)40-36-38-22-26(6)35(41-36)39-29-12-10-11-13-32(29)48(45,46)24(3)4;1-9(2)12(15)11-5-3-10(4-6-11)7-13-8-14;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h10-13,20-24,27H,7-9,14-19H2,1-6H3,(H2,37,43)(H2,38,39,40,41);3-6,8,15H,7H2,1-2H3,(H,13,14);8,12H,4-7H2,1-3H3;1-2H3
InChIKeyZWBYKKYCODWJFN-UHFFFAOYSA-N
MW1115.56 g/mol
LogP11.35
Rot. Bonds20

About ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide

ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide (PubChem CID 145407536) has the molecular formula C60H90N8O8S2 and a molecular weight of 1115.56 g/mol. Its IUPAC name is ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide.

Molecular Properties

Compound Nameethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide
PubChem CID145407536
Molecular FormulaC60H90N8O8S2
Molecular Weight1115.56 g/mol
Exact Mass1114.63
IUPAC Nameethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide
SMILESCC.CC(C)(C)CC(=O)N1CCC(O)C1.CC(C)=C(S)c1ccc(CNC=O)cc1.Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCCCC(N)=O)CC1
InChIInChI=1S/C36H50N6O5S.C12H15NOS.C10H19NO2.C2H6/c1-23(2)47-31-21-28(27-16-18-42(19-17-27)34(44)15-9-7-8-14-33(37)43)25(5)20-30(31)40-36-38-22-26(6)35(41-36)39-29-12-10-11-13-32(29)48(45,46)24(3)4;1-9(2)12(15)11-5-3-10(4-6-11)7-13-8-14;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h10-13,20-24,27H,7-9,14-19H2,1-6H3,(H2,37,43)(H2,38,39,40,41);3-6,8,15H,7H2,1-2H3,(H,13,14);8,12H,4-7H2,1-3H3;1-2H3
InChIKeyZWBYKKYCODWJFN-UHFFFAOYSA-N
XLogP11.35
TPSA226.25 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001115.56
LogP ≤ 511.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide
CID 166735112
11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide
CID 166735104
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
CID 88934781
CID 88934781
4-[[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138683052
(2S,4R)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139293028
tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate
CID 171094046
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157393792
5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide
CID 142740869

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide?
The IUPAC name of ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide (CID 145407536) is ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide.
What is the SMILES notation for ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide?
The canonical SMILES for ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide is CC.CC(C)(C)CC(=O)N1CCC(O)C1.CC(C)=C(S)c1ccc(CNC=O)cc1.Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCCCC(N)=O)CC1.
What is the InChIKey of ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide?
The InChIKey is ZWBYKKYCODWJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O5S.C12H15NOS.C10H19NO2.C2H6/c1-23(2)47-31-21-28(27-16-18-42(19-17-27)34(44)15-9-7-8-14-33(37)43)25(5)20-30(31)40-36-38-22-26(6)35(41-36)39-29-12-10-11-13-32(29)48(45,46)24(3)4;1-9(2)12(15)11-5-3-10(4-6-11)7-13-8-14;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h10-13,20-24,27H,7-9,14-19H2,1-6H3,(H2,37,43)(H2,38,39,40,41);3-6,8,15H,7H2,1-2H3,(H,13,14);8,12H,4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide?
ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide has a molecular weight of 1115.56 g/mol, XLogP of 11.35, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;7-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]-7-oxoheptanamide;N-[[4-(2-methyl-1-sulfanylprop-1-enyl)phenyl]methyl]formamide is sourced from PubChem (CID 145407536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).