4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate

C46H55N9O2 — CID 158282403

About 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate

4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate (PubChem CID 158282403) has the molecular formula C46H55N9O2 and a molecular weight of 766.01 g/mol. Its IUPAC name is 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate.

Molecular Properties

• Compound Name: 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate
• PubChem CID: 158282403
• Molecular Formula: C46H55N9O2
• Molecular Weight: 766.01 g/mol
• Exact Mass: 765.45
• IUPAC Name: 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate
• SMILES: Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)OC(C)(C)C)ccn2)cn1.Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4N)ccn2)cn1
• InChI: InChI=1S/C26H32N4O2.C20H23N5/c1-26(2,3)32-25(31)15-21-8-6-5-7-20-13-18(9-10-23(20)21)19-11-12-27-24(14-19)29-22-16-28-30(4)17-22;1-25-13-17(12-23-25)24-20-11-15(8-9-22-20)14-6-7-18-16(10-14)4-2-3-5-19(18)21/h9-14,16-17,21H,5-8,15H2,1-4H3,(H,27,29);6-13,19H,2-5,21H2,1H3,(H,22,24)/t21-;19-/m01/s1
• InChIKey: GKJFLGANXPFAAK-BTVIOREBSA-N
• XLogP: 9.72
• TPSA: 137.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.01
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate?

The IUPAC name of 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate (CID 158282403) is 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate.

What is the SMILES notation for 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate?

The canonical SMILES for 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate is Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)OC(C)(C)C)ccn2)cn1.Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4N)ccn2)cn1.

What is the InChIKey of 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate?

The InChIKey is GKJFLGANXPFAAK-BTVIOREBSA-N. The full InChI is InChI=1S/C26H32N4O2.C20H23N5/c1-26(2,3)32-25(31)15-21-8-6-5-7-20-13-18(9-10-23(20)21)19-11-12-27-24(14-19)29-22-16-28-30(4)17-22;1-25-13-17(12-23-25)24-20-11-15(8-9-22-20)14-6-7-18-16(10-14)4-2-3-5-19(18)21/h9-14,16-17,21H,5-8,15H2,1-4H3,(H,27,29);6-13,19H,2-5,21H2,1H3,(H,22,24)/t21-;19-/m01/s1.

What are the key properties of 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate?

4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate has a molecular weight of 766.01 g/mol, XLogP of 9.72, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate is sourced from PubChem (CID 158282403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).