[4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C18H19BrN8O3 — CID 144771403

About [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 144771403) has the molecular formula C18H19BrN8O3 and a molecular weight of 475.31 g/mol. Its IUPAC name is [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 144771403
• Molecular Formula: C18H19BrN8O3
• Molecular Weight: 475.31 g/mol
• Exact Mass: 474.08
• IUPAC Name: [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• SMILES: [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOCC4)c(Br)c23)c(OC)nc1N
• InChI: InChI=1S/C18H19BrN8O3/c1-29-17-10(6-9(7-20)14(21)26-17)24-15-11-12(19)13(25-16(11)23-8-22-15)18(28)27-2-4-30-5-3-27/h6-8,20H,2-5H2,1H3,(H2,21,26)(H2,22,23,24,25)/b20-7+
• InChIKey: URHFEXDJAXTCOE-IFRROFPPSA-N
• XLogP: 1.92
• TPSA: 155.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.31
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 144771403) is [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOCC4)c(Br)c23)c(OC)nc1N.

What is the InChIKey of [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The InChIKey is URHFEXDJAXTCOE-IFRROFPPSA-N. The full InChI is InChI=1S/C18H19BrN8O3/c1-29-17-10(6-9(7-20)14(21)26-17)24-15-11-12(19)13(25-16(11)23-8-22-15)18(28)27-2-4-30-5-3-27/h6-8,20H,2-5H2,1H3,(H2,21,26)(H2,22,23,24,25)/b20-7+.

What are the key properties of [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

[4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 475.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 144771403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).