2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine

C19H21F3N4 — CID 165395843

IUPAC2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine
SMILESC[C@H]1CCN1c1nc2c(c(-c3ccc(C(N)C(F)(F)F)cc3)n1)CCC2
InChIInChI=1S/C19H21F3N4/c1-11-9-10-26(11)18-24-15-4-2-3-14(15)16(25-18)12-5-7-13(8-6-12)17(23)19(20,21)22/h5-8,11,17H,2-4,9-10,23H2,1H3/t11-,17?/m0/s1
InChIKeyJGQUEUFOXMUMOW-PIJUOJQZSA-N
MW362.40 g/mol
LogP3.79
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine

2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine (PubChem CID 165395843) has the molecular formula C19H21F3N4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine
PubChem CID165395843
Molecular FormulaC19H21F3N4
Molecular Weight362.40 g/mol
Exact Mass362.17
IUPAC Name2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine
SMILESC[C@H]1CCN1c1nc2c(c(-c3ccc(C(N)C(F)(F)F)cc3)n1)CCC2
InChIInChI=1S/C19H21F3N4/c1-11-9-10-26(11)18-24-15-4-2-3-14(15)16(25-18)12-5-7-13(8-6-12)17(23)19(20,21)22/h5-8,11,17H,2-4,9-10,23H2,1H3/t11-,17?/m0/s1
InChIKeyJGQUEUFOXMUMOW-PIJUOJQZSA-N
XLogP3.79
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine (CID 165395843) is 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine is C[C@H]1CCN1c1nc2c(c(-c3ccc(C(N)C(F)(F)F)cc3)n1)CCC2.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine?
The InChIKey is JGQUEUFOXMUMOW-PIJUOJQZSA-N. The full InChI is InChI=1S/C19H21F3N4/c1-11-9-10-26(11)18-24-15-4-2-3-14(15)16(25-18)12-5-7-13(8-6-12)17(23)19(20,21)22/h5-8,11,17H,2-4,9-10,23H2,1H3/t11-,17?/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine?
2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine has a molecular weight of 362.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]ethanamine is sourced from PubChem (CID 165395843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).