11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide

C101H113N25O13S4 — CID 159324417

About 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide

11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide (PubChem CID 159324417) has the molecular formula C101H113N25O13S4 and a molecular weight of 2013.44 g/mol. Its IUPAC name is 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
• PubChem CID: 159324417
• Molecular Formula: C101H113N25O13S4
• Molecular Weight: 2013.44 g/mol
• Exact Mass: 2011.78
• IUPAC Name: 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
• SMILES: CC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(NS(C)(=O)=O)cc3)nc21.CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21.CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)N4C)cc2)CC1
• InChI: InChI=1S/C28H33N7O3S.C28H32N6O4S.C23H24N6O3S.C22H24N6O3S/c1-32-15-17-34(18-16-32)39(37,38)22-13-11-20(12-14-22)30-28-29-19-25-26(31-28)35(21-7-3-4-8-21)24-10-6-5-9-23(24)27(36)33(25)2;1-32-25-18-29-28(30-19-10-12-22(13-11-19)39(37,38)33-16-14-21(35)15-17-33)31-26(25)34(20-6-2-3-7-20)24-9-5-4-8-23(24)27(32)36;1-28-20-14-25-23(26-15-10-12-17(13-11-15)33(24,31)32)27-21(20)29(16-6-2-3-7-16)19-9-5-4-8-18(19)22(28)30;1-14(2)28-18-8-6-5-7-17(18)21(29)27(3)19-13-23-22(25-20(19)28)24-15-9-11-16(12-10-15)26-32(4,30)31/h5-6,9-14,19,21H,3-4,7-8,15-18H2,1-2H3,(H,29,30,31);4-5,8-13,18,20-21,35H,2-3,6-7,14-17H2,1H3,(H,29,30,31);4-5,8-14,16H,2-3,6-7H2,1H3,(H2,24,31,32)(H,25,26,27);5-14,26H,1-4H3,(H,23,24,25)
• InChIKey: LEEFEVNGPQIPMN-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 450.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2013.44
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?

The IUPAC name of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide (CID 159324417) is 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide.

What is the SMILES notation for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?

The canonical SMILES for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide is CC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(NS(C)(=O)=O)cc3)nc21.CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21.CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)c3ccccc3C(=O)N4C)cc2)CC1.

What is the InChIKey of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?

The InChIKey is LEEFEVNGPQIPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S.C28H32N6O4S.C23H24N6O3S.C22H24N6O3S/c1-32-15-17-34(18-16-32)39(37,38)22-13-11-20(12-14-22)30-28-29-19-25-26(31-28)35(21-7-3-4-8-21)24-10-6-5-9-23(24)27(36)33(25)2;1-32-25-18-29-28(30-19-10-12-22(13-11-19)39(37,38)33-16-14-21(35)15-17-33)31-26(25)34(20-6-2-3-7-20)24-9-5-4-8-23(24)27(32)36;1-28-20-14-25-23(26-15-10-12-17(13-11-15)33(24,31)32)27-21(20)29(16-6-2-3-7-16)19-9-5-4-8-18(19)22(28)30;1-14(2)28-18-8-6-5-7-17(18)21(29)27(3)19-13-23-22(25-20(19)28)24-15-9-11-16(12-10-15)26-32(4,30)31/h5-6,9-14,19,21H,3-4,7-8,15-18H2,1-2H3,(H,29,30,31);4-5,8-13,18,20-21,35H,2-3,6-7,14-17H2,1H3,(H,29,30,31);4-5,8-14,16H,2-3,6-7H2,1H3,(H2,24,31,32)(H,25,26,27);5-14,26H,1-4H3,(H,23,24,25).

What are the key properties of 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?

11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide has a molecular weight of 2013.44 g/mol, XLogP of 15.13, 19 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one;11-cyclopentyl-5-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 159324417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).