5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide

C22H34ClN7O2 — CID 169373913

About 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide

5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide (PubChem CID 169373913) has the molecular formula C22H34ClN7O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
• PubChem CID: 169373913
• Molecular Formula: C22H34ClN7O2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.25
• IUPAC Name: 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
• SMILES: CCN(CC)CCNC(=O)c1cc(Cl)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC
• InChI: InChI=1S/C22H34ClN7O2/c1-4-29(5-2)12-11-26-19(31)15-13-16(23)17(14-18(15)32-3)30-21(25)27-20(24)28-22(30)9-7-6-8-10-22/h13-14H,4-12H2,1-3H3,(H,26,31)(H4,24,25,27,28)
• InChIKey: HMKJZUORYZAKLG-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 121.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide?

The IUPAC name of 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide (CID 169373913) is 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide.

What is the SMILES notation for 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide?

The canonical SMILES for 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide is CCN(CC)CCNC(=O)c1cc(Cl)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC.

What is the InChIKey of 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide?

The InChIKey is HMKJZUORYZAKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN7O2/c1-4-29(5-2)12-11-26-19(31)15-13-16(23)17(14-18(15)32-3)30-21(25)27-20(24)28-22(30)9-7-6-8-10-22/h13-14H,4-12H2,1-3H3,(H,26,31)(H4,24,25,27,28).

What are the key properties of 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide?

5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide has a molecular weight of 464.01 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 169373913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).