[4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone

C28H36ClN7O2 — CID 169375273

About [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone

[4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone (PubChem CID 169375273) has the molecular formula C28H36ClN7O2 and a molecular weight of 538.10 g/mol. Its IUPAC name is [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
• PubChem CID: 169375273
• Molecular Formula: C28H36ClN7O2
• Molecular Weight: 538.10 g/mol
• Exact Mass: 537.26
• IUPAC Name: [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
• SMILES: CCCOc1ccc(C(=O)N2CCN(c3ccc(N4C(N)=NC(N)=NC45CCCCC5)cc3Cl)CC2)cc1
• InChI: InChI=1S/C28H36ClN7O2/c1-2-18-38-22-9-6-20(7-10-22)25(37)35-16-14-34(15-17-35)24-11-8-21(19-23(24)29)36-27(31)32-26(30)33-28(36)12-4-3-5-13-28/h6-11,19H,2-5,12-18H2,1H3,(H4,30,31,32,33)
• InChIKey: UMPKPOBERVOFDG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.10
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone?

The IUPAC name of [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone (CID 169375273) is [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone.

What is the SMILES notation for [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone?

The canonical SMILES for [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2CCN(c3ccc(N4C(N)=NC(N)=NC45CCCCC5)cc3Cl)CC2)cc1.

What is the InChIKey of [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone?

The InChIKey is UMPKPOBERVOFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O2/c1-2-18-38-22-9-6-20(7-10-22)25(37)35-16-14-34(15-17-35)24-11-8-21(19-23(24)29)36-27(31)32-26(30)33-28(36)12-4-3-5-13-28/h6-11,19H,2-5,12-18H2,1H3,(H4,30,31,32,33).

What are the key properties of [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone?

[4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone has a molecular weight of 538.10 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone is sourced from PubChem (CID 169375273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).