2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C24H23F6N7O — CID 24783656

About 2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24783656) has the molecular formula C24H23F6N7O and a molecular weight of 539.48 g/mol. Its IUPAC name is 2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 24783656
• Molecular Formula: C24H23F6N7O
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1
• InChI: InChI=1S/C24H23F6N7O/c25-23(26,27)15-3-4-19(32-14-15)34-20-16-5-8-36(21-17(24(28,29)30)2-1-7-31-21)9-6-18(16)33-22(35-20)37-10-12-38-13-11-37/h1-4,7,14H,5-6,8-13H2,(H,32,33,34,35)
• InChIKey: WHAOMFOXCYOXDL-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 79.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24783656) is 2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

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

The canonical SMILES for 2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1.

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

The InChIKey is WHAOMFOXCYOXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N7O/c25-23(26,27)15-3-4-19(32-14-15)34-20-16-5-8-36(21-17(24(28,29)30)2-1-7-31-21)9-6-18(16)33-22(35-20)37-10-12-38-13-11-37/h1-4,7,14H,5-6,8-13H2,(H,32,33,34,35).

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

2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 539.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24783656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).