1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

C26H26ClF3N6O2 — CID 68595629

IUPAC1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCl.O=C(NCC(F)(F)F)Nc1cccc(-c2cnn3cc(-c4cccc(CN5CCOCC5)c4)cnc23)c1
InChIInChI=1S/C26H25F3N6O2.ClH/c27-26(28,29)17-31-25(36)33-22-6-2-5-20(12-22)23-14-32-35-16-21(13-30-24(23)35)19-4-1-3-18(11-19)15-34-7-9-37-10-8-34;/h1-6,11-14,16H,7-10,15,17H2,(H2,31,33,36);1H
InChIKeyJZVDLMFMIMSWSF-UHFFFAOYSA-N
MW546.98 g/mol
LogP5.00
Rot. Bonds6

About 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (PubChem CID 68595629) has the molecular formula C26H26ClF3N6O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
PubChem CID68595629
Molecular FormulaC26H26ClF3N6O2
Molecular Weight546.98 g/mol
Exact Mass546.18
IUPAC Name1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCl.O=C(NCC(F)(F)F)Nc1cccc(-c2cnn3cc(-c4cccc(CN5CCOCC5)c4)cnc23)c1
InChIInChI=1S/C26H25F3N6O2.ClH/c27-26(28,29)17-31-25(36)33-22-6-2-5-20(12-22)23-14-32-35-16-21(13-30-24(23)35)19-4-1-3-18(11-19)15-34-7-9-37-10-8-34;/h1-6,11-14,16H,7-10,15,17H2,(H2,31,33,36);1H
InChIKeyJZVDLMFMIMSWSF-UHFFFAOYSA-N
XLogP5.00
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride 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-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The IUPAC name of 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (CID 68595629) is 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.
What is the SMILES notation for 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The canonical SMILES for 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is Cl.O=C(NCC(F)(F)F)Nc1cccc(-c2cnn3cc(-c4cccc(CN5CCOCC5)c4)cnc23)c1.
What is the InChIKey of 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The InChIKey is JZVDLMFMIMSWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2.ClH/c27-26(28,29)17-31-25(36)33-22-6-2-5-20(12-22)23-14-32-35-16-21(13-30-24(23)35)19-4-1-3-18(11-19)15-34-7-9-37-10-8-34;/h1-6,11-14,16H,7-10,15,17H2,(H2,31,33,36);1H.
What are the key properties of 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride has a molecular weight of 546.98 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is sourced from PubChem (CID 68595629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).