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

C23H19BrN8O2 — CID 169380322

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

[5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380322) has the molecular formula C23H19BrN8O2 and a molecular weight of 519.36 g/mol. Its IUPAC name is [5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169380322
• Molecular Formula: C23H19BrN8O2
• Molecular Weight: 519.36 g/mol
• Exact Mass: 518.08
• IUPAC Name: [5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCc1ccccc1Br
• InChI: InChI=1S/C23H19BrN8O2/c1-33-17-8-12(6-7-16(17)34-10-13-4-2-3-5-15(13)24)20-18-19(27)14(9-25)21(28)31-22(18)32-23(30-20)29-11-26/h2-8,20H,10H2,1H3,(H6,27,28,29,30,31,32)
• InChIKey: RVTAHEXYBZULEG-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 167.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.36
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380322) is [5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCc1ccccc1Br.

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

The InChIKey is RVTAHEXYBZULEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN8O2/c1-33-17-8-12(6-7-16(17)34-10-13-4-2-3-5-15(13)24)20-18-19(27)14(9-25)21(28)31-22(18)32-23(30-20)29-11-26/h2-8,20H,10H2,1H3,(H6,27,28,29,30,31,32).

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

[5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 519.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).