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

C43H52N12O2 — CID 159725045

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

4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (PubChem CID 159725045) has the molecular formula C43H52N12O2 and a molecular weight of 768.97 g/mol. Its IUPAC name is 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.

Molecular Properties

• Compound Name: 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
• PubChem CID: 159725045
• Molecular Formula: C43H52N12O2
• Molecular Weight: 768.97 g/mol
• Exact Mass: 768.43
• IUPAC Name: 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4N)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)OC(C)(C)C)n2)cn1
• InChI: InChI=1S/C24H30N6O2.C19H22N6/c1-24(2,3)32-23(31)29-21-8-6-5-7-16-13-17(9-10-19(16)21)20-11-12-25-22(28-20)27-18-14-26-30(4)15-18;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/h9-15,21H,5-8H2,1-4H3,(H,29,31)(H,25,27,28);6-12,17H,2-5,20H2,1H3,(H,21,23,24)
• InChIKey: NANHJWSWTIVANR-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 175.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.97
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (CID 159725045) is 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.

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

The canonical SMILES for 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4N)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)OC(C)(C)C)n2)cn1.

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

The InChIKey is NANHJWSWTIVANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.C19H22N6/c1-24(2,3)32-23(31)29-21-8-6-5-7-16-13-17(9-10-19(16)21)20-11-12-25-22(28-20)27-18-14-26-30(4)15-18;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/h9-15,21H,5-8H2,1-4H3,(H,29,31)(H,25,27,28);6-12,17H,2-5,20H2,1H3,(H,21,23,24).

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

4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate has a molecular weight of 768.97 g/mol, XLogP of 8.26, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is sourced from PubChem (CID 159725045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).