6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal

C50H55N13O3 — CID 174106892

About 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal

6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal (PubChem CID 174106892) has the molecular formula C50H55N13O3 and a molecular weight of 886.08 g/mol. Its IUPAC name is 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal.

Molecular Properties

• Compound Name: 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal
• PubChem CID: 174106892
• Molecular Formula: C50H55N13O3
• Molecular Weight: 886.08 g/mol
• Exact Mass: 885.46
• IUPAC Name: 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal
• SMILES: COc1ccc(-c2c(C3=CCC4(CC3)CCN(C=CC(=O)C(=CC=O)N3CCC5(CC=C(c6c(-c7ccnnc7)c7c(N)ncnc7n6C)CC5)CC3)CC4)n(C)c3ncnc(N)c23)cn1
• InChI: InChI=1S/C50H55N13O3/c1-60-43(39(34-4-5-38(66-3)53-28-34)41-45(51)54-30-56-47(41)60)32-6-13-49(14-7-32)17-23-62(24-18-49)22-11-37(65)36(12-27-64)63-25-19-50(20-26-63)15-8-33(9-16-50)44-40(35-10-21-58-59-29-35)42-46(52)55-31-57-48(42)61(44)2/h4-6,8,10-12,21-22,27-31H,7,9,13-20,23-26H2,1-3H3,(H2,51,54,56)(H2,52,55,57)
• InChIKey: CCCWQYPJVWMMLS-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 201.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.08
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal?

The IUPAC name of 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal (CID 174106892) is 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal.

What is the SMILES notation for 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal?

The canonical SMILES for 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal is COc1ccc(-c2c(C3=CCC4(CC3)CCN(C=CC(=O)C(=CC=O)N3CCC5(CC=C(c6c(-c7ccnnc7)c7c(N)ncnc7n6C)CC5)CC3)CC4)n(C)c3ncnc(N)c23)cn1.

What is the InChIKey of 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal?

The InChIKey is CCCWQYPJVWMMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N13O3/c1-60-43(39(34-4-5-38(66-3)53-28-34)41-45(51)54-30-56-47(41)60)32-6-13-49(14-7-32)17-23-62(24-18-49)22-11-37(65)36(12-27-64)63-25-19-50(20-26-63)15-8-33(9-16-50)44-40(35-10-21-58-59-29-35)42-46(52)55-31-57-48(42)61(44)2/h4-6,8,10-12,21-22,27-31H,7,9,13-20,23-26H2,1-3H3,(H2,51,54,56)(H2,52,55,57).

What are the key properties of 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal?

6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal has a molecular weight of 886.08 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal is sourced from PubChem (CID 174106892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).