1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea

C33H37N7O3 — CID 59268706

IUPAC1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCCN(CC)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIInChI=1S/C33H37N7O3/c1-3-40(4-2)21-8-22-42-28-17-13-25(14-18-28)31-39-29-30(35-23-36-32(29)43-31)34-20-19-24-11-15-27(16-12-24)38-33(41)37-26-9-6-5-7-10-26/h5-7,9-18,23H,3-4,8,19-22H2,1-2H3,(H,34,35,36)(H2,37,38,41)
InChIKeyWCISMWBRGKLJLF-UHFFFAOYSA-N
MW579.71 g/mol
LogP6.69
Rot. Bonds14

About 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 59268706) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
PubChem CID59268706
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC Name1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCCN(CC)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIInChI=1S/C33H37N7O3/c1-3-40(4-2)21-8-22-42-28-17-13-25(14-18-28)31-39-29-30(35-23-36-32(29)43-31)34-20-19-24-11-15-27(16-12-24)38-33(41)37-26-9-6-5-7-10-26/h5-7,9-18,23H,3-4,8,19-22H2,1-2H3,(H,34,35,36)(H2,37,38,41)
InChIKeyWCISMWBRGKLJLF-UHFFFAOYSA-N
XLogP6.69
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (CID 59268706) is 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is CCN(CC)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1.
What is the InChIKey of 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is WCISMWBRGKLJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-3-40(4-2)21-8-22-42-28-17-13-25(14-18-28)31-39-29-30(35-23-36-32(29)43-31)34-20-19-24-11-15-27(16-12-24)38-33(41)37-26-9-6-5-7-10-26/h5-7,9-18,23H,3-4,8,19-22H2,1-2H3,(H,34,35,36)(H2,37,38,41).
What are the key properties of 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 579.71 g/mol, XLogP of 6.69, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[2-[4-[3-(diethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 59268706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).