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

C25H31N5O2 — CID 159618917

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

tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate (PubChem CID 159618917) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 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.

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
• PubChem CID: 159618917
• Molecular Formula: C25H31N5O2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.25
• 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
• SMILES: Cn1cc(Nc2cc(-c3cc4c(cn3)C(CC(=O)OC(C)(C)C)CCCC4)ccn2)cn1
• InChI: InChI=1S/C25H31N5O2/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/h9-12,14-16,18H,5-8,13H2,1-4H3,(H,26,29)
• InChIKey: AMJPTQYQXXKJNJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 159618917) 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.

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?

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 is 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?

The InChIKey is AMJPTQYQXXKJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/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/h9-12,14-16,18H,5-8,13H2,1-4H3,(H,26,29).

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?

tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate has a molecular weight of 433.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 159618917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).