[5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C26H21N9O3 — CID 169381067

About [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169381067) has the molecular formula C26H21N9O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169381067
• Molecular Formula: C26H21N9O3
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.18
• IUPAC Name: [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: N#CNC1=NC(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C26H21N9O3/c27-12-18-20(29)19-21(32-26(31-13-28)34-23(19)33-22(18)30)14-6-8-15(9-7-14)38-11-3-10-35-24(36)16-4-1-2-5-17(16)25(35)37/h1-2,4-9,21H,3,10-11H2,(H6,29,30,31,32,33,34)
• InChIKey: XGQVXFKOVVRPEU-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 195.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169381067) is [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

What is the SMILES notation for [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The canonical SMILES for [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)c2c(nc(N)c(C#N)c2N)N1.

What is the InChIKey of [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The InChIKey is XGQVXFKOVVRPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N9O3/c27-12-18-20(29)19-21(32-26(31-13-28)34-23(19)33-22(18)30)14-6-8-15(9-7-14)38-11-3-10-35-24(36)16-4-1-2-5-17(16)25(35)37/h1-2,4-9,21H,3,10-11H2,(H6,29,30,31,32,33,34).

What are the key properties of [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

[5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 507.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169381067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).