2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide

C22H23ClF3N5O4 — CID 129077820

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)C(F)(F)F
InChIInChI=1S/C22H23ClF3N5O4/c23-16-8-27-21(28-14-3-5-35-6-4-14)30-19(16)12-1-2-13-9-31(20(34)15(13)7-12)10-18(33)29-17(11-32)22(24,25)26/h1-2,7-8,14,17,32H,3-6,9-11H2,(H,29,33)(H,27,28,30)/t17-/m1/s1
InChIKeyUTWZDTQAAOMRJA-QGZVFWFLSA-N
MW513.90 g/mol
LogP2.38
Rot. Bonds7

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide (PubChem CID 129077820) has the molecular formula C22H23ClF3N5O4 and a molecular weight of 513.90 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide
PubChem CID129077820
Molecular FormulaC22H23ClF3N5O4
Molecular Weight513.90 g/mol
Exact Mass513.14
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)C(F)(F)F
InChIInChI=1S/C22H23ClF3N5O4/c23-16-8-27-21(28-14-3-5-35-6-4-14)30-19(16)12-1-2-13-9-31(20(34)15(13)7-12)10-18(33)29-17(11-32)22(24,25)26/h1-2,7-8,14,17,32H,3-6,9-11H2,(H,29,33)(H,27,28,30)/t17-/m1/s1
InChIKeyUTWZDTQAAOMRJA-QGZVFWFLSA-N
XLogP2.38
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.90
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide (CID 129077820) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)C(F)(F)F.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide?
The InChIKey is UTWZDTQAAOMRJA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23ClF3N5O4/c23-16-8-27-21(28-14-3-5-35-6-4-14)30-19(16)12-1-2-13-9-31(20(34)15(13)7-12)10-18(33)29-17(11-32)22(24,25)26/h1-2,7-8,14,17,32H,3-6,9-11H2,(H,29,33)(H,27,28,30)/t17-/m1/s1.
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide has a molecular weight of 513.90 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 129077820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).