2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C80H94N20O8S3 — CID 158218179

IUPAC2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESC=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C(=O)CC)CC1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C)CC1
InChIInChI=1S/C28H33N7O3S.C26H31N7O2S.C26H30N6O3S/c1-6-25(36)34-12-14-35(15-13-34)39(5,38)21-9-7-8-20(17-21)30-28-29-18-24-26(31-28)32(3)23-11-10-19(2)16-22(23)27(37)33(24)4;1-18-9-10-22-21(15-18)25(34)32(4)23-17-27-26(29-24(23)31(22)3)28-19-7-6-8-20(16-19)36(5,35)33-13-11-30(2)12-14-33;1-17-8-9-22-21(14-17)25(34)31(3)23-16-27-26(29-24(23)30(22)2)28-18-6-5-7-20(15-18)36(4,35)32-12-10-19(33)11-13-32/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,29,30,31);6-10,15-17H,5,11-14H2,1-4H3,(H,27,28,29);5-9,14-16,19,33H,4,10-13H2,1-3H3,(H,27,28,29)
InChIKeyGCXOJGUVUTVFME-UHFFFAOYSA-N
MW1559.96 g/mol
LogP9.89
Rot. Bonds13

About 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 158218179) has the molecular formula C80H94N20O8S3 and a molecular weight of 1559.96 g/mol. Its IUPAC name is 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID158218179
Molecular FormulaC80H94N20O8S3
Molecular Weight1559.96 g/mol
Exact Mass1558.67
IUPAC Name2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESC=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C(=O)CC)CC1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C)CC1
InChIInChI=1S/C28H33N7O3S.C26H31N7O2S.C26H30N6O3S/c1-6-25(36)34-12-14-35(15-13-34)39(5,38)21-9-7-8-20(17-21)30-28-29-18-24-26(31-28)32(3)23-11-10-19(2)16-22(23)27(37)33(24)4;1-18-9-10-22-21(15-18)25(34)32(4)23-17-27-26(29-24(23)31(22)3)28-19-7-6-8-20(16-19)36(5,35)33-13-11-30(2)12-14-33;1-17-8-9-22-21(14-17)25(34)31(3)23-16-27-26(29-24(23)30(22)2)28-18-6-5-7-20(15-18)36(4,35)32-12-10-19(33)11-13-32/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,29,30,31);6-10,15-17H,5,11-14H2,1-4H3,(H,27,28,29);5-9,14-16,19,33H,4,10-13H2,1-3H3,(H,27,28,29)
InChIKeyGCXOJGUVUTVFME-UHFFFAOYSA-N
XLogP9.89
TPSA288.79 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.96
LogP ≤ 59.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one 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

PI3Kdelta/gamma-IN-1
CID 132005225
2-[4-(4-Hydroxypiperidin-1-yl)sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005224
4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-11-methyl-5H-pyrimido[4,5-b][1]benzazepin-6-one;4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 158689397
5,11-Dimethyl-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 159376198
2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005278
2-[3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005281
2-[[4-(4-Hydroxypiperidin-1-yl)sulfonyl-2-pyridinyl]amino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005284
2-[3-[4-(1-Hydroxyprop-2-enylamino)piperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005325
2-[3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 138531804
2-[3-[(3R)-3-hydroxypiperidin-1-yl]sulfonylanilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 138531805
5,11-Dimethyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;3-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 157236276
5,8,11-Trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-lambda6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158066209

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 158218179) is 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C(=O)CC)CC1.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C)CC1.
What is the InChIKey of 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is GCXOJGUVUTVFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S.C26H31N7O2S.C26H30N6O3S/c1-6-25(36)34-12-14-35(15-13-34)39(5,38)21-9-7-8-20(17-21)30-28-29-18-24-26(31-28)32(3)23-11-10-19(2)16-22(23)27(37)33(24)4;1-18-9-10-22-21(15-18)25(34)32(4)23-17-27-26(29-24(23)31(22)3)28-19-7-6-8-20(16-19)36(5,35)33-13-11-30(2)12-14-33;1-17-8-9-22-21(14-17)25(34)31(3)23-16-27-26(29-24(23)30(22)2)28-18-6-5-7-20(15-18)36(4,35)32-12-10-19(33)11-13-32/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,29,30,31);6-10,15-17H,5,11-14H2,1-4H3,(H,27,28,29);5-9,14-16,19,33H,4,10-13H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 1559.96 g/mol, XLogP of 9.89, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-(4-methylpiperazin-1-yl)-oxo-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 158218179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).