methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate

C29H33F3N6O3 — CID 58972780

About methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate

methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate (PubChem CID 58972780) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate
• PubChem CID: 58972780
• Molecular Formula: C29H33F3N6O3
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.26
• IUPAC Name: methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate
• SMILES: COC(=O)C(C)(C)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C29H33F3N6O3/c1-28(2,26(39)40-3)19-6-8-20(9-7-19)34-24-21-10-13-37(25-22(29(30,31)32)5-4-12-33-25)14-11-23(21)35-27(36-24)38-15-17-41-18-16-38/h4-9,12H,10-11,13-18H2,1-3H3,(H,34,35,36)
• InChIKey: UTAJQWLLKTWBGU-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate?

The IUPAC name of methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate (CID 58972780) is methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate.

What is the SMILES notation for methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate?

The canonical SMILES for methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate is COC(=O)C(C)(C)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

What is the InChIKey of methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate?

The InChIKey is UTAJQWLLKTWBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-28(2,26(39)40-3)19-6-8-20(9-7-19)34-24-21-10-13-37(25-22(29(30,31)32)5-4-12-33-25)14-11-23(21)35-27(36-24)38-15-17-41-18-16-38/h4-9,12H,10-11,13-18H2,1-3H3,(H,34,35,36).

What are the key properties of methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate?

methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate has a molecular weight of 570.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate is sourced from PubChem (CID 58972780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).