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]butanamide

C29H34F3N7O2 — CID 69014872

About 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]butanamide

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]butanamide (PubChem CID 69014872) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 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]butanamide.

Molecular Properties

• Compound Name: 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]butanamide
• PubChem CID: 69014872
• Molecular Formula: C29H34F3N7O2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.27
• IUPAC Name: 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]butanamide
• SMILES: CCC(C)(C(N)=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C29H34F3N7O2/c1-3-28(2,26(33)40)19-6-8-20(9-7-19)35-24-21-10-13-38(25-22(29(30,31)32)5-4-12-34-25)14-11-23(21)36-27(37-24)39-15-17-41-18-16-39/h4-9,12H,3,10-11,13-18H2,1-2H3,(H2,33,40)(H,35,36,37)
• InChIKey: MYPALYFPIPEEAB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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]butanamide?

The IUPAC name of 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]butanamide (CID 69014872) is 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]butanamide.

What is the SMILES notation for 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]butanamide?

The canonical SMILES for 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]butanamide is CCC(C)(C(N)=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

What is the InChIKey of 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]butanamide?

The InChIKey is MYPALYFPIPEEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-3-28(2,26(33)40)19-6-8-20(9-7-19)35-24-21-10-13-38(25-22(29(30,31)32)5-4-12-34-25)14-11-23(21)36-27(37-24)39-15-17-41-18-16-39/h4-9,12H,3,10-11,13-18H2,1-2H3,(H2,33,40)(H,35,36,37).

What are the key properties of 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]butanamide?

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]butanamide has a molecular weight of 569.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]butanamide is sourced from PubChem (CID 69014872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).