2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine

C28H28F3N5O2 — CID 118665073

IUPAC2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine
SMILESNC(c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCOCC6)CC5)cc4)cnc23)c1)C(F)(F)F
InChIInChI=1S/C28H28F3N5O2/c29-28(30,31)25(32)21-3-1-2-20(14-21)24-16-34-36-17-22(15-33-26(24)36)19-4-6-23(7-5-19)38-27(8-9-27)18-35-10-12-37-13-11-35/h1-7,14-17,25H,8-13,18,32H2
InChIKeyVTWVEURCZATGLJ-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.87
Rot. Bonds7

About 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine

2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine (PubChem CID 118665073) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine
PubChem CID118665073
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine
SMILESNC(c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCOCC6)CC5)cc4)cnc23)c1)C(F)(F)F
InChIInChI=1S/C28H28F3N5O2/c29-28(30,31)25(32)21-3-1-2-20(14-21)24-16-34-36-17-22(15-33-26(24)36)19-4-6-23(7-5-19)38-27(8-9-27)18-35-10-12-37-13-11-35/h1-7,14-17,25H,8-13,18,32H2
InChIKeyVTWVEURCZATGLJ-UHFFFAOYSA-N
XLogP4.87
TPSA77.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine (CID 118665073) is 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine is NC(c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCOCC6)CC5)cc4)cnc23)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine?
The InChIKey is VTWVEURCZATGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c29-28(30,31)25(32)21-3-1-2-20(14-21)24-16-34-36-17-22(15-33-26(24)36)19-4-6-23(7-5-19)38-27(8-9-27)18-35-10-12-37-13-11-35/h1-7,14-17,25H,8-13,18,32H2.
What are the key properties of 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine?
2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine has a molecular weight of 523.56 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]ethanamine is sourced from PubChem (CID 118665073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).