S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate

C23H28ClN5O3S — CID 137495781

IUPACS-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate
SMILESCN(C(=O)SN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)C(C)(C)C
InChIInChI=1S/C23H28ClN5O3S/c1-23(2,3)28(4)22(31)33-29-13-15-6-5-14(11-17(15)20(29)30)19-18(24)12-25-21(27-19)26-16-7-9-32-10-8-16/h5-6,11-12,16H,7-10,13H2,1-4H3,(H,25,26,27)
InChIKeyKIYPPJFTJVRCFA-UHFFFAOYSA-N
MW490.03 g/mol
LogP4.84
Rot. Bonds4

About S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate

S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate (PubChem CID 137495781) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate.

Molecular Properties

Compound NameS-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate
PubChem CID137495781
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC NameS-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate
SMILESCN(C(=O)SN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)C(C)(C)C
InChIInChI=1S/C23H28ClN5O3S/c1-23(2,3)28(4)22(31)33-29-13-15-6-5-14(11-17(15)20(29)30)19-18(24)12-25-21(27-19)26-16-7-9-32-10-8-16/h5-6,11-12,16H,7-10,13H2,1-4H3,(H,25,26,27)
InChIKeyKIYPPJFTJVRCFA-UHFFFAOYSA-N
XLogP4.84
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylacetamide
CID 129078278
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide
CID 147169241
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 129053272
tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 129078269
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one
CID 129053407
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-3,3-dimethylbutan-2-yl)acetamide
CID 129077937
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methylacetamide
CID 129053384
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide
CID 129077288
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(4-fluorophenyl)propan-2-yl]acetamide
CID 129077735
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide
CID 129053529
tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 175563557
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide
CID 129078347

Frequently Asked Questions

What is the IUPAC name of S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate?
The IUPAC name of S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate (CID 137495781) is S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate.
What is the SMILES notation for S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate?
The canonical SMILES for S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate is CN(C(=O)SN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)C(C)(C)C.
What is the InChIKey of S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate?
The InChIKey is KIYPPJFTJVRCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-23(2,3)28(4)22(31)33-29-13-15-6-5-14(11-17(15)20(29)30)19-18(24)12-25-21(27-19)26-16-7-9-32-10-8-16/h5-6,11-12,16H,7-10,13H2,1-4H3,(H,25,26,27).
What are the key properties of S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate?
S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate has a molecular weight of 490.03 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate is sourced from PubChem (CID 137495781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).