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

C30H31N7O3 — CID 59268772

IUPAC1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCN(C)CCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIInChI=1S/C30H31N7O3/c1-37(2)18-19-39-25-14-10-22(11-15-25)28-36-26-27(32-20-33-29(26)40-28)31-17-16-21-8-12-24(13-9-21)35-30(38)34-23-6-4-3-5-7-23/h3-15,20H,16-19H2,1-2H3,(H,31,32,33)(H2,34,35,38)
InChIKeyPVISMHDNUMGJEN-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.52
Rot. Bonds11

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

1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 59268772) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
PubChem CID59268772
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCN(C)CCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIInChI=1S/C30H31N7O3/c1-37(2)18-19-39-25-14-10-22(11-15-25)28-36-26-27(32-20-33-29(26)40-28)31-17-16-21-8-12-24(13-9-21)35-30(38)34-23-6-4-3-5-7-23/h3-15,20H,16-19H2,1-2H3,(H,31,32,33)(H2,34,35,38)
InChIKeyPVISMHDNUMGJEN-UHFFFAOYSA-N
XLogP5.52
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (CID 59268772) is 1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]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-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is CN(C)CCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1.
What is the InChIKey of 1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is PVISMHDNUMGJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-37(2)18-19-39-25-14-10-22(11-15-25)28-36-26-27(32-20-33-29(26)40-28)31-17-16-21-8-12-24(13-9-21)35-30(38)34-23-6-4-3-5-7-23/h3-15,20H,16-19H2,1-2H3,(H,31,32,33)(H2,34,35,38).
What are the key properties of 1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 537.62 g/mol, XLogP of 5.52, 11 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-[2-(dimethylamino)ethoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 59268772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).