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

C93H116F3N25O7 — CID 159956366

IUPAC2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N1CCc2cc(Nc3ncc4c(n3)N(C3CCCC3)CC(C)(C)C(=O)N4C)ccc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(NC(=O)C(F)(F)F)cc3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3cccc4[nH]ncc34)ncc21.CNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1
InChIInChI=1S/C25H32N6O2.C23H27F3N6O2.C23H30N6O2.C22H27N7O/c1-16(32)30-12-11-17-13-18(9-10-20(17)30)27-24-26-14-21-22(28-24)31(19-7-5-6-8-19)15-25(2,3)23(33)29(21)4;1-22(2)13-32(16-6-4-5-7-16)18-17(31(3)20(22)34)12-27-21(30-18)29-15-10-8-14(9-11-15)28-19(33)23(24,25)26;1-23(2)14-29(17-7-5-6-8-17)19-18(28(4)21(23)31)13-25-22(27-19)26-16-11-9-15(10-12-16)20(30)24-3;1-22(2)13-29(14-7-4-5-8-14)19-18(28(3)20(22)30)12-23-21(26-19)25-16-9-6-10-17-15(16)11-24-27-17/h9-10,13-14,19H,5-8,11-12,15H2,1-4H3,(H,26,27,28);8-12,16H,4-7,13H2,1-3H3,(H,28,33)(H,27,29,30);9-13,17H,5-8,14H2,1-4H3,(H,24,30)(H,25,26,27);6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyOCTNJBSRLDXEQW-UHFFFAOYSA-N
MW1753.11 g/mol
LogP15.53
Rot. Bonds14

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

2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 159956366) has the molecular formula C93H116F3N25O7 and a molecular weight of 1753.11 g/mol. Its IUPAC name is 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide
PubChem CID159956366
Molecular FormulaC93H116F3N25O7
Molecular Weight1753.11 g/mol
Exact Mass1751.94
IUPAC Name2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N1CCc2cc(Nc3ncc4c(n3)N(C3CCCC3)CC(C)(C)C(=O)N4C)ccc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(NC(=O)C(F)(F)F)cc3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3cccc4[nH]ncc34)ncc21.CNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1
InChIInChI=1S/C25H32N6O2.C23H27F3N6O2.C23H30N6O2.C22H27N7O/c1-16(32)30-12-11-17-13-18(9-10-20(17)30)27-24-26-14-21-22(28-24)31(19-7-5-6-8-19)15-25(2,3)23(33)29(21)4;1-22(2)13-32(16-6-4-5-7-16)18-17(31(3)20(22)34)12-27-21(30-18)29-15-10-8-14(9-11-15)28-19(33)23(24,25)26;1-23(2)14-29(17-7-5-6-8-17)19-18(28(4)21(23)31)13-25-22(27-19)26-16-11-9-15(10-12-16)20(30)24-3;1-22(2)13-29(14-7-4-5-8-14)19-18(28(3)20(22)30)12-23-21(26-19)25-16-9-6-10-17-15(16)11-24-27-17/h9-10,13-14,19H,5-8,11-12,15H2,1-4H3,(H,26,27,28);8-12,16H,4-7,13H2,1-3H3,(H,28,33)(H,27,29,30);9-13,17H,5-8,14H2,1-4H3,(H,24,30)(H,25,26,27);6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyOCTNJBSRLDXEQW-UHFFFAOYSA-N
XLogP15.53
TPSA352.63 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.11
LogP ≤ 515.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide (CID 159956366) is 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide is CC(=O)N1CCc2cc(Nc3ncc4c(n3)N(C3CCCC3)CC(C)(C)C(=O)N4C)ccc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(NC(=O)C(F)(F)F)cc3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3cccc4[nH]ncc34)ncc21.CNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1.
What is the InChIKey of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is OCTNJBSRLDXEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2.C23H27F3N6O2.C23H30N6O2.C22H27N7O/c1-16(32)30-12-11-17-13-18(9-10-20(17)30)27-24-26-14-21-22(28-24)31(19-7-5-6-8-19)15-25(2,3)23(33)29(21)4;1-22(2)13-32(16-6-4-5-7-16)18-17(31(3)20(22)34)12-27-21(30-18)29-15-10-8-14(9-11-15)28-19(33)23(24,25)26;1-23(2)14-29(17-7-5-6-8-17)19-18(28(4)21(23)31)13-25-22(27-19)26-16-11-9-15(10-12-16)20(30)24-3;1-22(2)13-29(14-7-4-5-8-14)19-18(28(3)20(22)30)12-23-21(26-19)25-16-9-6-10-17-15(16)11-24-27-17/h9-10,13-14,19H,5-8,11-12,15H2,1-4H3,(H,26,27,28);8-12,16H,4-7,13H2,1-3H3,(H,28,33)(H,27,29,30);9-13,17H,5-8,14H2,1-4H3,(H,24,30)(H,25,26,27);6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide?
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 1753.11 g/mol, XLogP of 15.53, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;9-cyclopentyl-2-(1H-indazol-4-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide;N-[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159956366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).