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

C17H13N9O2S — CID 169381263

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

[5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169381263) has the molecular formula C17H13N9O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169381263
• Molecular Formula: C17H13N9O2S
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.09
• IUPAC Name: [5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: CS(=O)(=O)c1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1C#N
• InChI: InChI=1S/C17H13N9O2S/c1-29(27,28)11-3-2-8(4-9(11)5-18)14-12-13(21)10(6-19)15(22)25-16(12)26-17(24-14)23-7-20/h2-4,14H,1H3,(H6,21,22,23,24,25,26)
• InChIKey: SHHZECFNJCFGGQ-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 206.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169381263) is [5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CS(=O)(=O)c1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1C#N.

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

The InChIKey is SHHZECFNJCFGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N9O2S/c1-29(27,28)11-3-2-8(4-9(11)5-18)14-12-13(21)10(6-19)15(22)25-16(12)26-17(24-14)23-7-20/h2-4,14H,1H3,(H6,21,22,23,24,25,26).

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

[5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 407.42 g/mol, XLogP of 0.33, 2 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-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169381263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).