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

C44H53N11O2 — CID 159783435

About 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate (PubChem CID 159783435) has the molecular formula C44H53N11O2 and a molecular weight of 767.98 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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate
• PubChem CID: 159783435
• Molecular Formula: C44H53N11O2
• Molecular Weight: 767.98 g/mol
• Exact Mass: 767.44
• IUPAC Name: 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)OC(C)(C)C)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4N)n2)cn1
• InChI: InChI=1S/C25H31N5O2.C19H22N6/c1-25(2,3)32-23(31)14-18-8-6-5-7-17-13-19(9-10-21(17)18)22-11-12-26-24(29-22)28-20-15-27-30(4)16-20;1-25-12-15(11-22-25)23-19-21-9-8-18(24-19)14-6-7-16-13(10-14)4-2-3-5-17(16)20/h9-13,15-16,18H,5-8,14H2,1-4H3,(H,26,28,29);6-12,17H,2-5,20H2,1H3,(H,21,23,24)/t18-;17-/m01/s1
• InChIKey: NHQNCKZUVGIKJN-ZNDRIRLASA-N
• XLogP: 8.51
• TPSA: 163.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.98
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate (CID 159783435) is 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)OC(C)(C)C)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4N)n2)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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate?

The InChIKey is NHQNCKZUVGIKJN-ZNDRIRLASA-N. The full InChI is InChI=1S/C25H31N5O2.C19H22N6/c1-25(2,3)32-23(31)14-18-8-6-5-7-17-13-19(9-10-21(17)18)22-11-12-26-24(29-22)28-20-15-27-30(4)16-20;1-25-12-15(11-22-25)23-19-21-9-8-18(24-19)14-6-7-16-13(10-14)4-2-3-5-17(16)20/h9-13,15-16,18H,5-8,14H2,1-4H3,(H,26,28,29);6-12,17H,2-5,20H2,1H3,(H,21,23,24)/t18-;17-/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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate has a molecular weight of 767.98 g/mol, XLogP of 8.51, 8 rotatable bonds, 3 hydrogen bond donors, and 13 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)pyrimidin-2-amine;tert-butyl 2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetate is sourced from PubChem (CID 159783435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).