methyl 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]propanoate

C30H35F3N6O2 — CID 24784682

About methyl 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]propanoate

methyl 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]propanoate (PubChem CID 24784682) has the molecular formula C30H35F3N6O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is methyl 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]propanoate.

Molecular Properties

• Compound Name: methyl 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]propanoate
• PubChem CID: 24784682
• Molecular Formula: C30H35F3N6O2
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.28
• IUPAC Name: methyl 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]propanoate
• SMILES: COC(=O)C(C)(C)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C30H35F3N6O2/c1-29(2,27(40)41-3)20-9-11-21(12-10-20)35-25-22-13-18-38(26-23(30(31,32)33)8-7-15-34-26)19-14-24(22)36-28(37-25)39-16-5-4-6-17-39/h7-12,15H,4-6,13-14,16-19H2,1-3H3,(H,35,36,37)
• InChIKey: NXLHMQZJRRRHPG-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 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]propanoate?

The IUPAC name of methyl 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]propanoate (CID 24784682) is methyl 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]propanoate.

What is the SMILES notation for methyl 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]propanoate?

The canonical SMILES for methyl 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]propanoate is COC(=O)C(C)(C)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.

What is the InChIKey of methyl 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]propanoate?

The InChIKey is NXLHMQZJRRRHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O2/c1-29(2,27(40)41-3)20-9-11-21(12-10-20)35-25-22-13-18-38(26-23(30(31,32)33)8-7-15-34-26)19-14-24(22)36-28(37-25)39-16-5-4-6-17-39/h7-12,15H,4-6,13-14,16-19H2,1-3H3,(H,35,36,37).

What are the key properties of methyl 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]propanoate?

methyl 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]propanoate has a molecular weight of 568.64 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]propanoate is sourced from PubChem (CID 24784682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).