tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C47H52N12O2 — CID 159071222

About tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 159071222) has the molecular formula C47H52N12O2 and a molecular weight of 817.01 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
• PubChem CID: 159071222
• Molecular Formula: C47H52N12O2
• Molecular Weight: 817.01 g/mol
• Exact Mass: 816.43
• IUPAC Name: tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
• SMILES: Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5N)ncnc3[nH]2)cn1.Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1
• InChI: InChI=1S/C26H30N6O2.C21H22N6/c1-26(2,3)34-25(33)31-21-8-6-5-7-16-11-17(9-10-19(16)21)23-20-12-22(18-13-29-32(4)14-18)30-24(20)28-15-27-23;1-27-11-15(10-25-27)19-9-17-20(23-12-24-21(17)26-19)14-6-7-16-13(8-14)4-2-3-5-18(16)22/h9-15,21H,5-8H2,1-4H3,(H,31,33)(H,27,28,30);6-12,18H,2-5,22H2,1H3,(H,23,24,26)
• InChIKey: JZRBJMOCPRDDIV-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 183.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.01
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?

The IUPAC name of tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 159071222) is tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

What is the SMILES notation for tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?

The canonical SMILES for tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5N)ncnc3[nH]2)cn1.Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1.

What is the InChIKey of tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?

The InChIKey is JZRBJMOCPRDDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.C21H22N6/c1-26(2,3)34-25(33)31-21-8-6-5-7-16-11-17(9-10-19(16)21)23-20-12-22(18-13-29-32(4)14-18)30-24(20)28-15-27-23;1-27-11-15(10-25-27)19-9-17-20(23-12-24-21(17)26-19)14-6-7-16-13(8-14)4-2-3-5-18(16)22/h9-15,21H,5-8H2,1-4H3,(H,31,33)(H,27,28,30);6-12,18H,2-5,22H2,1H3,(H,23,24,26).

What are the key properties of tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?

tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 817.01 g/mol, XLogP of 9.07, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;2-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 159071222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).