2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile

C29H32F3N7 — CID 52941429

About 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile

2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile (PubChem CID 52941429) has the molecular formula C29H32F3N7 and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile
• PubChem CID: 52941429
• Molecular Formula: C29H32F3N7
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C29H32F3N7/c1-28(2,19-33)20-8-10-21(11-9-20)35-25-22-12-17-38(26-23(29(30,31)32)7-6-14-34-26)18-13-24(22)36-27(37-25)39-15-4-3-5-16-39/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,35,36,37)
• InChIKey: LNVDMVMPFFDPMA-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile (CID 52941429) is 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile is CC(C)(C#N)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

What is the InChIKey of 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile?

The InChIKey is LNVDMVMPFFDPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7/c1-28(2,19-33)20-8-10-21(11-9-20)35-25-22-12-17-38(26-23(29(30,31)32)7-6-14-34-26)18-13-24(22)36-27(37-25)39-15-4-3-5-16-39/h6-11,14H,3-5,12-13,15-18H2,1-2H3,(H,35,36,37).

What are the key properties of 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile?

2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile has a molecular weight of 535.62 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanenitrile is sourced from PubChem (CID 52941429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).