2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide

C112H138N32O7S — CID 159800219

IUPAC2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4c(c3)CC(=O)N4)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4cn[nH]c4c3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4nc[nH]c4c3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4ncsc4c3)ncc21.CNC(=O)c1cccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1
InChIInChI=1S/C23H28N6O2.C23H30N6O2.2C22H27N7O.C22H26N6OS/c1-23(2)13-29(16-6-4-5-7-16)20-18(28(3)21(23)31)12-24-22(27-20)25-15-8-9-17-14(10-15)11-19(30)26-17;1-23(2)14-29(17-10-5-6-11-17)19-18(28(4)21(23)31)13-25-22(27-19)26-16-9-7-8-15(12-16)20(30)24-3;1-22(2)13-29(16-6-4-5-7-16)19-18(28(3)20(22)30)12-23-21(26-19)25-15-9-8-14-11-24-27-17(14)10-15;1-22(2)12-29(15-6-4-5-7-15)19-18(28(3)20(22)30)11-23-21(27-19)26-14-8-9-16-17(10-14)25-13-24-16;1-22(2)12-28(15-6-4-5-7-15)19-17(27(3)20(22)29)11-23-21(26-19)25-14-8-9-16-18(10-14)30-13-24-16/h8-10,12,16H,4-7,11,13H2,1-3H3,(H,26,30)(H,24,25,27);7-9,12-13,17H,5-6,10-11,14H2,1-4H3,(H,24,30)(H,25,26,27);8-12,16H,4-7,13H2,1-3H3,(H,24,27)(H,23,25,26);8-11,13,15H,4-7,12H2,1-3H3,(H,24,25)(H,23,26,27);8-11,13,15H,4-7,12H2,1-3H3,(H,23,25,26)
InChIKeyNJRPWLNYIFGPOF-UHFFFAOYSA-N
MW2076.62 g/mol
LogP19.08
Rot. Bonds16

About 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide

2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide (PubChem CID 159800219) has the molecular formula C112H138N32O7S and a molecular weight of 2076.62 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide
PubChem CID159800219
Molecular FormulaC112H138N32O7S
Molecular Weight2076.62 g/mol
Exact Mass2075.11
IUPAC Name2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4c(c3)CC(=O)N4)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4cn[nH]c4c3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4nc[nH]c4c3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4ncsc4c3)ncc21.CNC(=O)c1cccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1
InChIInChI=1S/C23H28N6O2.C23H30N6O2.2C22H27N7O.C22H26N6OS/c1-23(2)13-29(16-6-4-5-7-16)20-18(28(3)21(23)31)12-24-22(27-20)25-15-8-9-17-14(10-15)11-19(30)26-17;1-23(2)14-29(17-10-5-6-11-17)19-18(28(4)21(23)31)13-25-22(27-19)26-16-9-7-8-15(12-16)20(30)24-3;1-22(2)13-29(16-6-4-5-7-16)19-18(28(3)20(22)30)12-23-21(26-19)25-15-9-8-14-11-24-27-17(14)10-15;1-22(2)12-29(15-6-4-5-7-15)19-18(28(3)20(22)30)11-23-21(27-19)26-14-8-9-16-17(10-14)25-13-24-16;1-22(2)12-28(15-6-4-5-7-15)19-17(27(3)20(22)29)11-23-21(26-19)25-14-8-9-16-18(10-14)30-13-24-16/h8-10,12,16H,4-7,11,13H2,1-3H3,(H,26,30)(H,24,25,27);7-9,12-13,17H,5-6,10-11,14H2,1-4H3,(H,24,30)(H,25,26,27);8-12,16H,4-7,13H2,1-3H3,(H,24,27)(H,23,25,26);8-11,13,15H,4-7,12H2,1-3H3,(H,24,25)(H,23,26,27);8-11,13,15H,4-7,12H2,1-3H3,(H,23,25,26)
InChIKeyNJRPWLNYIFGPOF-UHFFFAOYSA-N
XLogP19.08
TPSA435.25 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002076.62
LogP ≤ 519.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide?
The IUPAC name of 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide (CID 159800219) is 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide.
What is the SMILES notation for 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide?
The canonical SMILES for 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide is CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4c(c3)CC(=O)N4)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4cn[nH]c4c3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4nc[nH]c4c3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4ncsc4c3)ncc21.CNC(=O)c1cccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1.
What is the InChIKey of 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide?
The InChIKey is NJRPWLNYIFGPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.C23H30N6O2.2C22H27N7O.C22H26N6OS/c1-23(2)13-29(16-6-4-5-7-16)20-18(28(3)21(23)31)12-24-22(27-20)25-15-8-9-17-14(10-15)11-19(30)26-17;1-23(2)14-29(17-10-5-6-11-17)19-18(28(4)21(23)31)13-25-22(27-19)26-16-9-7-8-15(12-16)20(30)24-3;1-22(2)13-29(16-6-4-5-7-16)19-18(28(3)20(22)30)12-23-21(26-19)25-15-9-8-14-11-24-27-17(14)10-15;1-22(2)12-29(15-6-4-5-7-15)19-18(28(3)20(22)30)11-23-21(27-19)26-14-8-9-16-17(10-14)25-13-24-16;1-22(2)12-28(15-6-4-5-7-15)19-17(27(3)20(22)29)11-23-21(26-19)25-14-8-9-16-18(10-14)30-13-24-16/h8-10,12,16H,4-7,11,13H2,1-3H3,(H,26,30)(H,24,25,27);7-9,12-13,17H,5-6,10-11,14H2,1-4H3,(H,24,30)(H,25,26,27);8-12,16H,4-7,13H2,1-3H3,(H,24,27)(H,23,25,26);8-11,13,15H,4-7,12H2,1-3H3,(H,24,25)(H,23,26,27);8-11,13,15H,4-7,12H2,1-3H3,(H,23,25,26).
What are the key properties of 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide?
2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide has a molecular weight of 2076.62 g/mol, XLogP of 19.08, 16 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-6-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-5,7,7-trimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 159800219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).