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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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

C90H115N25O7 — CID 158444385

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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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
SMILESCC(=O)N1CCc2cc(Nc3ncc4c(n3)N(C3CCCC3)CC(C)(C)C(=O)N4C)ccc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(=O)[nH]c3)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.C23H30N6O2.C22H27N7O.C20H26N6O2/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;1-23(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;1-20(2)12-26(14-6-4-5-7-14)17-15(25(3)18(20)28)11-22-19(24-17)23-13-8-9-16(27)21-10-13/h9-10,13-14,19H,5-8,11-12,15H2,1-4H3,(H,26,27,28);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);8-11,14H,4-7,12H2,1-3H3,(H,21,27)(H,22,23,24)
InChIKeyHDFBEWMJHPQOJH-UHFFFAOYSA-N
MW1659.08 g/mol
LogP13.72
Rot. Bonds13

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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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

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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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 (PubChem CID 158444385) has the molecular formula C90H115N25O7 and a molecular weight of 1659.08 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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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.

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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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
PubChem CID158444385
Molecular FormulaC90H115N25O7
Molecular Weight1659.08 g/mol
Exact Mass1657.94
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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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
SMILESCC(=O)N1CCc2cc(Nc3ncc4c(n3)N(C3CCCC3)CC(C)(C)C(=O)N4C)ccc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(=O)[nH]c3)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.C23H30N6O2.C22H27N7O.C20H26N6O2/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;1-23(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;1-20(2)12-26(14-6-4-5-7-14)17-15(25(3)18(20)28)11-22-19(24-17)23-13-8-9-16(27)21-10-13/h9-10,13-14,19H,5-8,11-12,15H2,1-4H3,(H,26,27,28);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);8-11,14H,4-7,12H2,1-3H3,(H,21,27)(H,22,23,24)
InChIKeyHDFBEWMJHPQOJH-UHFFFAOYSA-N
XLogP13.72
TPSA356.39 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001659.08
LogP ≤ 513.72
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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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 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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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?
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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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 (CID 158444385) 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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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.
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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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?
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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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 is CC(=O)N1CCc2cc(Nc3ncc4c(n3)N(C3CCCC3)CC(C)(C)C(=O)N4C)ccc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc(=O)[nH]c3)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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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?
The InChIKey is HDFBEWMJHPQOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2.C23H30N6O2.C22H27N7O.C20H26N6O2/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;1-23(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;1-20(2)12-26(14-6-4-5-7-14)17-15(25(3)18(20)28)11-22-19(24-17)23-13-8-9-16(27)21-10-13/h9-10,13-14,19H,5-8,11-12,15H2,1-4H3,(H,26,27,28);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);8-11,14H,4-7,12H2,1-3H3,(H,21,27)(H,22,23,24).
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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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?
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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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 has a molecular weight of 1659.08 g/mol, XLogP of 13.72, 13 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;9-cyclopentyl-5,7,7-trimethyl-2-[(6-oxo-1H-pyridin-3-yl)amino]-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 is sourced from PubChem (CID 158444385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).