[5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C21H22N8O4 — CID 169380470

About [5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380470) has the molecular formula C21H22N8O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169380470
• Molecular Formula: C21H22N8O4
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.18
• IUPAC Name: [5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: COc1cccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1OCCC1OCCO1
• InChI: InChI=1S/C21H22N8O4/c1-30-13-4-2-3-11(18(13)33-6-5-14-31-7-8-32-14)17-15-16(24)12(9-22)19(25)28-20(15)29-21(27-17)26-10-23/h2-4,14,17H,5-8H2,1H3,(H6,24,25,26,27,28,29)
• InChIKey: UNNLEUJIMKWECO-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 185.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380470) is [5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1cccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1OCCC1OCCO1.

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

The InChIKey is UNNLEUJIMKWECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O4/c1-30-13-4-2-3-11(18(13)33-6-5-14-31-7-8-32-14)17-15-16(24)12(9-22)19(25)28-20(15)29-21(27-17)26-10-23/h2-4,14,17H,5-8H2,1H3,(H6,24,25,26,27,28,29).

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

[5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 450.46 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).