tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine

C44H53N11O2 — CID 159618916

About tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine

tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine (PubChem CID 159618916) has the molecular formula C44H53N11O2 and a molecular weight of 767.98 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine
• PubChem CID: 159618916
• Molecular Formula: C44H53N11O2
• Molecular Weight: 767.98 g/mol
• Exact Mass: 767.44
• IUPAC Name: tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine
• SMILES: CC1N=CC(Nc2cc(-c3cc4c(cn3)C(N)CCCC4)ccn2)=N1.Cn1cc(Nc2cc(-c3cc4c(cn3)C(CC(=O)OC(C)(C)C)CCCC4)ccn2)cn1
• InChI: InChI=1S/C25H31N5O2.C19H22N6/c1-25(2,3)32-24(31)13-18-8-6-5-7-17-11-22(27-15-21(17)18)19-9-10-26-23(12-19)29-20-14-28-30(4)16-20;1-12-22-11-19(24-12)25-18-9-14(6-7-21-18)17-8-13-4-2-3-5-16(20)15(13)10-23-17/h9-12,14-16,18H,5-8,13H2,1-4H3,(H,26,29);6-12,16H,2-5,20H2,1H3,(H,21,24,25)
• InChIKey: MNQJGPXSIVIEOO-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 170.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.98
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine?

The IUPAC name of tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine (CID 159618916) is tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine.

What is the SMILES notation for tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine?

The canonical SMILES for tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine is CC1N=CC(Nc2cc(-c3cc4c(cn3)C(N)CCCC4)ccn2)=N1.Cn1cc(Nc2cc(-c3cc4c(cn3)C(CC(=O)OC(C)(C)C)CCCC4)ccn2)cn1.

What is the InChIKey of tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine?

The InChIKey is MNQJGPXSIVIEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2.C19H22N6/c1-25(2,3)32-24(31)13-18-8-6-5-7-17-11-22(27-15-21(17)18)19-9-10-26-23(12-19)29-20-14-28-30(4)16-20;1-12-22-11-19(24-12)25-18-9-14(6-7-21-18)17-8-13-4-2-3-5-16(20)15(13)10-23-17/h9-12,14-16,18H,5-8,13H2,1-4H3,(H,26,29);6-12,16H,2-5,20H2,1H3,(H,21,24,25).

What are the key properties of tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine?

tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine has a molecular weight of 767.98 g/mol, XLogP of 8.27, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate;3-[2-[(2-methyl-2H-imidazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine is sourced from PubChem (CID 159618916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).