ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate

C23H25N9O2 — CID 169381178

About ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate (PubChem CID 169381178) has the molecular formula C23H25N9O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate
• PubChem CID: 169381178
• Molecular Formula: C23H25N9O2
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.21
• IUPAC Name: ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc2)CC1
• InChI: InChI=1S/C23H25N9O2/c1-2-34-22(33)14-7-9-32(10-8-14)15-5-3-13(4-6-15)19-17-18(26)16(11-24)20(27)30-21(17)31-23(29-19)28-12-25/h3-6,14,19H,2,7-10H2,1H3,(H6,26,27,28,29,30,31)
• InChIKey: AGJZGJVIEJHTRJ-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 178.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	1.84
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 ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate (CID 169381178) is ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate?

The InChIKey is AGJZGJVIEJHTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2/c1-2-34-22(33)14-7-9-32(10-8-14)15-5-3-13(4-6-15)19-17-18(26)16(11-24)20(27)30-21(17)31-23(29-19)28-12-25/h3-6,14,19H,2,7-10H2,1H3,(H6,26,27,28,29,30,31).

What are the key properties of ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate?

ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 459.51 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 169381178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).