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

C21H23N5O3S — CID 46227615

IUPAC1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESO=C(NCCO)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C21H23N5O3S/c27-9-8-22-21(28)23-14-3-1-13(2-4-14)19-24-17-7-10-30-18(17)20(25-19)26-11-15-5-6-16(12-26)29-15/h1-4,7,10,15-16,27H,5-6,8-9,11-12H2,(H2,22,23,28)
InChIKeyVTZPAZFULIFFPW-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.84
Rot. Bonds5

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

1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 46227615) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID46227615
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESO=C(NCCO)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIInChI=1S/C21H23N5O3S/c27-9-8-22-21(28)23-14-3-1-13(2-4-14)19-24-17-7-10-30-18(17)20(25-19)26-11-15-5-6-16(12-26)29-15/h1-4,7,10,15-16,27H,5-6,8-9,11-12H2,(H2,22,23,28)
InChIKeyVTZPAZFULIFFPW-UHFFFAOYSA-N
XLogP2.84
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea 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-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 46227615) is 1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is O=C(NCCO)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is VTZPAZFULIFFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-9-8-22-21(28)23-14-3-1-13(2-4-14)19-24-17-7-10-30-18(17)20(25-19)26-11-15-5-6-16(12-26)29-15/h1-4,7,10,15-16,27H,5-6,8-9,11-12H2,(H2,22,23,28).
What are the key properties of 1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 425.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 46227615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).