1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea

C29H42N8O3 — CID 67812900

IUPAC1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
SMILESCN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C29H42N8O3/c1-28(2,3)19-8-10-20(11-9-19)35-27(38)31-12-7-13-36(6)15-18-14-21(24-23(18)39-29(4,5)40-24)37-17-34-22-25(30)32-16-33-26(22)37/h8-11,16-18,21,23-24H,7,12-15H2,1-6H3,(H2,30,32,33)(H2,31,35,38)/t18-,21+,23+,24-/m0/s1
InChIKeyWROKRYYQLJZYNH-DAQNBYSMSA-N
MW550.71 g/mol
LogP3.93
Rot. Bonds8

About 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67812900) has the molecular formula C29H42N8O3 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
PubChem CID67812900
Molecular FormulaC29H42N8O3
Molecular Weight550.71 g/mol
Exact Mass550.34
IUPAC Name1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
SMILESCN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C29H42N8O3/c1-28(2,3)19-8-10-20(11-9-19)35-27(38)31-12-7-13-36(6)15-18-14-21(24-23(18)39-29(4,5)40-24)37-17-34-22-25(30)32-16-33-26(22)37/h8-11,16-18,21,23-24H,7,12-15H2,1-6H3,(H2,30,32,33)(H2,31,35,38)/t18-,21+,23+,24-/m0/s1
InChIKeyWROKRYYQLJZYNH-DAQNBYSMSA-N
XLogP3.93
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
CID 90064308
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 57384118
1-[3-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butyl-3-fluorophenyl)urea
CID 86702417
1-[2-[[(2R)-2-[(4R,5R)-5-(6-aminopurin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
CID 129136714
1-[3-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67973642
6-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-N-(4-tert-butylphenyl)hexanamide
CID 159176603
1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67975426
2-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]ethyl N-(4-tert-butylphenyl)carbamate
CID 126713042
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea
CID 57406777
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea
CID 57406960
1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 123354607
N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide
CID 67973266

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea (CID 67812900) is 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea is CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is WROKRYYQLJZYNH-DAQNBYSMSA-N. The full InChI is InChI=1S/C29H42N8O3/c1-28(2,3)19-8-10-20(11-9-19)35-27(38)31-12-7-13-36(6)15-18-14-21(24-23(18)39-29(4,5)40-24)37-17-34-22-25(30)32-16-33-26(22)37/h8-11,16-18,21,23-24H,7,12-15H2,1-6H3,(H2,30,32,33)(H2,31,35,38)/t18-,21+,23+,24-/m0/s1.
What are the key properties of 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea?
1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 550.71 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67812900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).