1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C24H30ClF3N8O4 — CID 77392751

About 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 77392751) has the molecular formula C24H30ClF3N8O4 and a molecular weight of 587.00 g/mol. Its IUPAC name is 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 77392751
• Molecular Formula: C24H30ClF3N8O4
• Molecular Weight: 587.00 g/mol
• Exact Mass: 586.20
• IUPAC Name: 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
• InChI: InChI=1S/C24H30ClF3N8O4/c1-12(2)35(7-3-6-30-23(39)34-13-4-5-15(25)14(8-13)24(26,27)28)9-16-18(37)19(38)22(40-16)36-11-33-17-20(29)31-10-32-21(17)36/h4-5,8,10-12,16,18-19,22,37-38H,3,6-7,9H2,1-2H3,(H2,29,31,32)(H2,30,34,39)
• InChIKey: RDMLGKQXICTISP-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 163.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.00
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 77392751) is 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CC(C)N(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O.

What is the InChIKey of 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is RDMLGKQXICTISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N8O4/c1-12(2)35(7-3-6-30-23(39)34-13-4-5-15(25)14(8-13)24(26,27)28)9-16-18(37)19(38)22(40-16)36-11-33-17-20(29)31-10-32-21(17)36/h4-5,8,10-12,16,18-19,22,37-38H,3,6-7,9H2,1-2H3,(H2,29,31,32)(H2,30,34,39).

What are the key properties of 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 587.00 g/mol, XLogP of 2.62, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 77392751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).