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

C28H33N9O2S — CID 70902252

IUPAC1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3ncnc(NCCC4CN=C(NC(=O)Nc5ccccc5)S4)c3[nH]2)cc1
InChIInChI=1S/C28H33N9O2S/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/h3-5,7-12,18,22H,6,13-17H2,1-2H3,(H2,30,33,36,38)(H2,29,31,32,34,35)
InChIKeySYRRPLAAEXRGMQ-UHFFFAOYSA-N
MW559.70 g/mol
LogP4.45
Rot. Bonds11

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

1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 70902252) has the molecular formula C28H33N9O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-4,5-dihydro-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]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID70902252
Molecular FormulaC28H33N9O2S
Molecular Weight559.70 g/mol
Exact Mass559.25
IUPAC Name1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3ncnc(NCCC4CN=C(NC(=O)Nc5ccccc5)S4)c3[nH]2)cc1
InChIInChI=1S/C28H33N9O2S/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/h3-5,7-12,18,22H,6,13-17H2,1-2H3,(H2,30,33,36,38)(H2,29,31,32,34,35)
InChIKeySYRRPLAAEXRGMQ-UHFFFAOYSA-N
XLogP4.45
TPSA132.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 54.45
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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Related Compounds

1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
CID 70902318
1-[4-[2-[[7-[2-(dimethylamino)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-3-phenylurea
CID 59268658
4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
CID 91518893
(E)-4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
CID 59322649
N-[4-[3-(dimethylamino)propoxy]phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 86898687
1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
CID 59268799
N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 156663986
1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone
CID 117092303
3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
2-[4-[2-(dimethylamino)ethylamino]phenyl]-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
CID 69258409
3-[4-(1H-imidazol-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
CID 56720449
1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea
CID 158431961

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-4,5-dihydro-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]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea (CID 70902252) is 1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-4,5-dihydro-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]-4,5-dihydro-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]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1ccc(-c2nc3ncnc(NCCC4CN=C(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]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is SYRRPLAAEXRGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2S/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/h3-5,7-12,18,22H,6,13-17H2,1-2H3,(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]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 559.70 g/mol, XLogP of 4.45, 11 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]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 70902252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).