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

C27H31F3N6O2 — CID 52946246

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

2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 52946246) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
• PubChem CID: 52946246
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
• SMILES: CC(C)(O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C27H31F3N6O2/c1-26(2,37)18-5-7-19(8-6-18)32-23-20-9-12-35(24-21(27(28,29)30)4-3-11-31-24)13-10-22(20)33-25(34-23)36-14-16-38-17-15-36/h3-8,11,37H,9-10,12-17H2,1-2H3,(H,32,33,34)
• InChIKey: XFHVQJIZVSRSCY-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (CID 52946246) is 2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol.

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

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

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

The InChIKey is XFHVQJIZVSRSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-26(2,37)18-5-7-19(8-6-18)32-23-20-9-12-35(24-21(27(28,29)30)4-3-11-31-24)13-10-22(20)33-25(34-23)36-14-16-38-17-15-36/h3-8,11,37H,9-10,12-17H2,1-2H3,(H,32,33,34).

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

2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol has a molecular weight of 528.58 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 52946246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).