9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C115H142N34O7 — CID 158504288

IUPAC9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(-n4ccnc4)cc3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(-n4cncn4)cc3)ncc21.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.CNC(=O)c1cccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1
InChIInChI=1S/C24H29N7O.C23H28N8O.C23H28N6O2.C23H30N6O2.C22H27N7O/c1-24(2)15-31(19-6-4-5-7-19)21-20(29(3)22(24)32)14-26-23(28-21)27-17-8-10-18(11-9-17)30-13-12-25-16-30;1-23(2)13-30(17-6-4-5-7-17)20-19(29(3)21(23)32)12-25-22(28-20)27-16-8-10-18(11-9-16)31-15-24-14-26-31;1-23(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/h8-14,16,19H,4-7,15H2,1-3H3,(H,26,27,28);8-12,14-15,17H,4-7,13H2,1-3H3,(H,25,27,28);8-10,12,16H,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)
InChIKeyHKGXOPPILWRYTO-UHFFFAOYSA-N
MW2112.63 g/mol
LogP18.36
Rot. Bonds18

About 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 158504288) has the molecular formula C115H142N34O7 and a molecular weight of 2112.63 g/mol. Its IUPAC name is 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID158504288
Molecular FormulaC115H142N34O7
Molecular Weight2112.63 g/mol
Exact Mass2111.18
IUPAC Name9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(-n4ccnc4)cc3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(-n4cncn4)cc3)ncc21.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.CNC(=O)c1cccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1
InChIInChI=1S/C24H29N7O.C23H28N8O.C23H28N6O2.C23H30N6O2.C22H27N7O/c1-24(2)15-31(19-6-4-5-7-19)21-20(29(3)22(24)32)14-26-23(28-21)27-17-8-10-18(11-9-17)30-13-12-25-16-30;1-23(2)13-30(17-6-4-5-7-17)20-19(29(3)21(23)32)12-25-22(28-20)27-16-8-10-18(11-9-16)31-15-24-14-26-31;1-23(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/h8-14,16,19H,4-7,15H2,1-3H3,(H,26,27,28);8-12,14-15,17H,4-7,13H2,1-3H3,(H,25,27,28);8-10,12,16H,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)
InChIKeyHKGXOPPILWRYTO-UHFFFAOYSA-N
XLogP18.36
TPSA442.21 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002112.63
LogP ≤ 518.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Analyze 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 158504288) is 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(-n4ccnc4)cc3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(-n4cncn4)cc3)ncc21.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.CNC(=O)c1cccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c1.
What is the InChIKey of 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is HKGXOPPILWRYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O.C23H28N8O.C23H28N6O2.C23H30N6O2.C22H27N7O/c1-24(2)15-31(19-6-4-5-7-19)21-20(29(3)22(24)32)14-26-23(28-21)27-17-8-10-18(11-9-17)30-13-12-25-16-30;1-23(2)13-30(17-6-4-5-7-17)20-19(29(3)21(23)32)12-25-22(28-20)27-16-8-10-18(11-9-16)31-15-24-14-26-31;1-23(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/h8-14,16,19H,4-7,15H2,1-3H3,(H,26,27,28);8-12,14-15,17H,4-7,13H2,1-3H3,(H,25,27,28);8-10,12,16H,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).
What are the key properties of 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 2112.63 g/mol, XLogP of 18.36, 18 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-(4-imidazol-1-ylanilino)-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;9-cyclopentyl-5,7,7-trimethyl-2-[4-(1,2,4-triazol-1-yl)anilino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 158504288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).