[5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C18H14BrIN8O — CID 169380615

About [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380615) has the molecular formula C18H14BrIN8O and a molecular weight of 565.17 g/mol. Its IUPAC name is [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169380615
• Molecular Formula: C18H14BrIN8O
• Molecular Weight: 565.17 g/mol
• Exact Mass: 563.95
• IUPAC Name: [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: C=CCOc1c(I)cc(Br)cc1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21
• InChI: InChI=1S/C18H14BrIN8O/c1-2-3-29-15-9(4-8(19)5-11(15)20)14-12-13(23)10(6-21)16(24)27-17(12)28-18(26-14)25-7-22/h2,4-5,14H,1,3H2,(H6,23,24,25,26,27,28)
• InChIKey: KQOUVBTURJTIOX-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 158.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.17
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380615) is [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

What is the SMILES notation for [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The canonical SMILES for [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is C=CCOc1c(I)cc(Br)cc1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21.

What is the InChIKey of [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The InChIKey is KQOUVBTURJTIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrIN8O/c1-2-3-29-15-9(4-8(19)5-11(15)20)14-12-13(23)10(6-21)16(24)27-17(12)28-18(26-14)25-7-22/h2,4-5,14H,1,3H2,(H6,23,24,25,26,27,28).

What are the key properties of [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

[5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 565.17 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).