1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C28H31N9O2S — CID 59268762

IUPAC1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3ncnc(NCCc4cnc(NC(=O)Nc5ccccc5)s4)c3[nH]2)cc1
InChIInChI=1S/C28H31N9O2S/c1-37(2)15-6-16-39-21-11-9-19(10-12-21)24-34-23-25(31-18-32-26(23)35-24)29-14-13-22-17-30-28(40-22)36-27(38)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H2,30,33,36,38)(H2,29,31,32,34,35)
InChIKeyRVADPNIHXMPKHT-UHFFFAOYSA-N
MW557.68 g/mol
LogP5.11
Rot. Bonds12

About 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 59268762) has the molecular formula C28H31N9O2S and a molecular weight of 557.68 g/mol. Its IUPAC name is 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID59268762
Molecular FormulaC28H31N9O2S
Molecular Weight557.68 g/mol
Exact Mass557.23
IUPAC Name1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3ncnc(NCCc4cnc(NC(=O)Nc5ccccc5)s4)c3[nH]2)cc1
InChIInChI=1S/C28H31N9O2S/c1-37(2)15-6-16-39-21-11-9-19(10-12-21)24-34-23-25(31-18-32-26(23)35-24)29-14-13-22-17-30-28(40-22)36-27(38)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H2,30,33,36,38)(H2,29,31,32,34,35)
InChIKeyRVADPNIHXMPKHT-UHFFFAOYSA-N
XLogP5.11
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 59268762) is 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1ccc(-c2nc3ncnc(NCCc4cnc(NC(=O)Nc5ccccc5)s4)c3[nH]2)cc1.
What is the InChIKey of 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is RVADPNIHXMPKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2S/c1-37(2)15-6-16-39-21-11-9-19(10-12-21)24-34-23-25(31-18-32-26(23)35-24)29-14-13-22-17-30-28(40-22)36-27(38)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H2,30,33,36,38)(H2,29,31,32,34,35).
What are the key properties of 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 557.68 g/mol, XLogP of 5.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 59268762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).