1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea

C23H21F3N8O2 — CID 44606133

IUPAC1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H21F3N8O2/c24-23(25,26)14-34-21-18(13-28-34)20(33-8-10-36-11-9-33)31-19(32-21)15-3-5-16(6-4-15)29-22(35)30-17-2-1-7-27-12-17/h1-7,12-13H,8-11,14H2,(H2,29,30,35)
InChIKeyZUUDJPWGLNVXOA-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.93
Rot. Bonds5

About 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 44606133) has the molecular formula C23H21F3N8O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID44606133
Molecular FormulaC23H21F3N8O2
Molecular Weight498.47 g/mol
Exact Mass498.17
IUPAC Name1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H21F3N8O2/c24-23(25,26)14-34-21-18(13-28-34)20(33-8-10-36-11-9-33)31-19(32-21)15-3-5-16(6-4-15)29-22(35)30-17-2-1-7-27-12-17/h1-7,12-13H,8-11,14H2,(H2,29,30,35)
InChIKeyZUUDJPWGLNVXOA-UHFFFAOYSA-N
XLogP3.93
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea 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-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea (CID 44606133) is 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1.
What is the InChIKey of 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is ZUUDJPWGLNVXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O2/c24-23(25,26)14-34-21-18(13-28-34)20(33-8-10-36-11-9-33)31-19(32-21)15-3-5-16(6-4-15)29-22(35)30-17-2-1-7-27-12-17/h1-7,12-13H,8-11,14H2,(H2,29,30,35).
What are the key properties of 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 498.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 44606133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).