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

C27H29F3N6 — CID 52949901

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

2-methyl-2-[6-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]methyl]-3-pyridinyl]propanenitrile (PubChem CID 52949901) has the molecular formula C27H29F3N6 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-methyl-2-[6-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]methyl]-3-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[6-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]methyl]-3-pyridinyl]propanenitrile
• PubChem CID: 52949901
• Molecular Formula: C27H29F3N6
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-methyl-2-[6-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]methyl]-3-pyridinyl]propanenitrile
• SMILES: CC(C)c1nc2c(c(Cc3ccc(C(C)(C)C#N)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C27H29F3N6/c1-17(2)24-34-22-10-13-36(25-21(27(28,29)30)6-5-11-32-25)12-9-20(22)23(35-24)14-19-8-7-18(15-33-19)26(3,4)16-31/h5-8,11,15,17H,9-10,12-14H2,1-4H3
• InChIKey: AJBQPYPRBMROHZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 78.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[6-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]methyl]-3-pyridinyl]propanenitrile (CID 52949901) is 2-methyl-2-[6-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]methyl]-3-pyridinyl]propanenitrile.

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

The canonical SMILES for 2-methyl-2-[6-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]methyl]-3-pyridinyl]propanenitrile is CC(C)c1nc2c(c(Cc3ccc(C(C)(C)C#N)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

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

The InChIKey is AJBQPYPRBMROHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6/c1-17(2)24-34-22-10-13-36(25-21(27(28,29)30)6-5-11-32-25)12-9-20(22)23(35-24)14-19-8-7-18(15-33-19)26(3,4)16-31/h5-8,11,15,17H,9-10,12-14H2,1-4H3.

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

2-methyl-2-[6-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]methyl]-3-pyridinyl]propanenitrile has a molecular weight of 494.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[6-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]methyl]-3-pyridinyl]propanenitrile is sourced from PubChem (CID 52949901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).