1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea

C25H23N5O2S — CID 46227625

IUPAC1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C25H23N5O2S/c31-25(26-17-4-2-1-3-5-17)27-18-8-6-16(7-9-18)23-28-21-12-13-33-22(21)24(29-23)30-14-19-10-11-20(15-30)32-19/h1-9,12-13,19-20H,10-11,14-15H2,(H2,26,27,31)
InChIKeyVROHDVQPMGULKN-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.37
Rot. Bonds4

About 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea

1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea (PubChem CID 46227625) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea
PubChem CID46227625
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C25H23N5O2S/c31-25(26-17-4-2-1-3-5-17)27-18-8-6-16(7-9-18)23-28-21-12-13-33-22(21)24(29-23)30-14-19-10-11-20(15-30)32-19/h1-9,12-13,19-20H,10-11,14-15H2,(H2,26,27,31)
InChIKeyVROHDVQPMGULKN-UHFFFAOYSA-N
XLogP5.37
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]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-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea (CID 46227625) is 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1.
What is the InChIKey of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea?
The InChIKey is VROHDVQPMGULKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c31-25(26-17-4-2-1-3-5-17)27-18-8-6-16(7-9-18)23-28-21-12-13-33-22(21)24(29-23)30-14-19-10-11-20(15-30)32-19/h1-9,12-13,19-20H,10-11,14-15H2,(H2,26,27,31).
What are the key properties of 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea?
1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea has a molecular weight of 457.56 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46227625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).