6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C50H50F6N14O4 — CID 118161690

About 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 118161690) has the molecular formula C50H50F6N14O4 and a molecular weight of 1025.03 g/mol. Its IUPAC name is 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 118161690
• Molecular Formula: C50H50F6N14O4
• Molecular Weight: 1025.03 g/mol
• Exact Mass: 1024.40
• IUPAC Name: 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: Cc1nc(C(=O)NCCN2CCOCC2)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=O)C2.Cc1nc(NC2CCNCC2)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=O)C2
• InChI: InChI=1S/C26H26F3N7O3.C24H24F3N7O/c1-15-19(4-5-20(32-15)24(38)30-6-7-36-8-10-39-11-9-36)34-25-31-14-16-12-22(37)33-21-13-17(26(27,28)29)2-3-18(21)23(16)35-25;1-13-18(4-5-20(30-13)31-16-6-8-28-9-7-16)33-23-29-12-14-10-21(35)32-19-11-15(24(25,26)27)2-3-17(19)22(14)34-23/h2-5,13-14H,6-12H2,1H3,(H,30,38)(H,33,37)(H,31,34,35);2-5,11-12,16,28H,6-10H2,1H3,(H,30,31)(H,32,35)(H,29,33,34)
• InChIKey: HUKDIAIYSBGLSK-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 225.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.03
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The IUPAC name of 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 118161690) is 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

What is the SMILES notation for 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The canonical SMILES for 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is Cc1nc(C(=O)NCCN2CCOCC2)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=O)C2.Cc1nc(NC2CCNCC2)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=O)C2.

What is the InChIKey of 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is HUKDIAIYSBGLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3.C24H24F3N7O/c1-15-19(4-5-20(32-15)24(38)30-6-7-36-8-10-39-11-9-36)34-25-31-14-16-12-22(37)33-21-13-17(26(27,28)29)2-3-18(21)23(16)35-25;1-13-18(4-5-20(30-13)31-16-6-8-28-9-7-16)33-23-29-12-14-10-21(35)32-19-11-15(24(25,26)27)2-3-17(19)22(14)34-23/h2-5,13-14H,6-12H2,1H3,(H,30,38)(H,33,37)(H,31,34,35);2-5,11-12,16,28H,6-10H2,1H3,(H,30,31)(H,32,35)(H,29,33,34).

What are the key properties of 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 1025.03 g/mol, XLogP of 7.43, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-(2-morpholin-4-ylethyl)-5-[[6-oxo-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]pyridine-2-carboxamide;2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 118161690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).