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

C34H38N8O2S — CID 59268799

IUPAC1-[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
SMILESCN1CCN(CCCOc2ccc(-c3nc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4s3)cc2)CC1
InChIInChI=1S/C34H38N8O2S/c1-41-19-21-42(22-20-41)18-5-23-44-29-14-10-26(11-15-29)32-40-30-31(36-24-37-33(30)45-32)35-17-16-25-8-12-28(13-9-25)39-34(43)38-27-6-3-2-4-7-27/h2-4,6-15,24H,5,16-23H2,1H3,(H,35,36,37)(H2,38,39,43)
InChIKeyWLIDLDGTIWXXJF-UHFFFAOYSA-N
MW622.80 g/mol
LogP6.07
Rot. Bonds12

About 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

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 (PubChem CID 59268799) has the molecular formula C34H38N8O2S and a molecular weight of 622.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID59268799
Molecular FormulaC34H38N8O2S
Molecular Weight622.80 g/mol
Exact Mass622.28
IUPAC Name1-[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
SMILESCN1CCN(CCCOc2ccc(-c3nc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4s3)cc2)CC1
InChIInChI=1S/C34H38N8O2S/c1-41-19-21-42(22-20-41)18-5-23-44-29-14-10-26(11-15-29)32-40-30-31(36-24-37-33(30)45-32)35-17-16-25-8-12-28(13-9-25)39-34(43)38-27-6-3-2-4-7-27/h2-4,6-15,24H,5,16-23H2,1H3,(H,35,36,37)(H2,38,39,43)
InChIKeyWLIDLDGTIWXXJF-UHFFFAOYSA-N
XLogP6.07
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate
CID 59268622
[1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate
CID 59268791
1-[4-[2-[(5,6-diethylpyrimidin-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 91147673
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
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
1-phenyl-3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 110314409
1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
CID 2994905
1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea
CID 134152440
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(phenylcarbamoyl)acetamide
CID 55410705
1-[6-[2-(4-methoxyphenoxy)ethylamino]-3-pyridinyl]-3-phenylurea
CID 113014714
4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
CID 2993897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CCCOc2ccc(-c3nc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4s3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is WLIDLDGTIWXXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O2S/c1-41-19-21-42(22-20-41)18-5-23-44-29-14-10-26(11-15-29)32-40-30-31(36-24-37-33(30)45-32)35-17-16-25-8-12-28(13-9-25)39-34(43)38-27-6-3-2-4-7-27/h2-4,6-15,24H,5,16-23H2,1H3,(H,35,36,37)(H2,38,39,43).
What are the key properties of 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?
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 has a molecular weight of 622.80 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59268799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).