tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate

C25H30N10O2 — CID 169381120

About tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 169381120) has the molecular formula C25H30N10O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 169381120
• Molecular Formula: C25H30N10O2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.26
• IUPAC Name: tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc2)CC1
• InChI: InChI=1S/C25H30N10O2/c1-25(2,3)37-24(36)35-10-8-34(9-11-35)13-15-4-6-16(7-5-15)20-18-19(28)17(12-26)21(29)32-22(18)33-23(31-20)30-14-27/h4-7,20H,8-11,13H2,1-3H3,(H6,28,29,30,31,32,33)
• InChIKey: AVXHUUSXDLFYKZ-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 181.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.11
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 tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate (CID 169381120) is tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc2)CC1.

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

The InChIKey is AVXHUUSXDLFYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O2/c1-25(2,3)37-24(36)35-10-8-34(9-11-35)13-15-4-6-16(7-5-15)20-18-19(28)17(12-26)21(29)32-22(18)33-23(31-20)30-14-27/h4-7,20H,8-11,13H2,1-3H3,(H6,28,29,30,31,32,33).

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

tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 2.11, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 169381120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).