tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate

C23H27ClN4O4 — CID 175563557

IUPACtert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCOC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C23H27ClN4O4/c1-13(21(30)32-23(2,3)4)28-11-15-6-5-14(9-17(15)20(28)29)19-18(24)10-25-22(27-19)26-16-7-8-31-12-16/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3,(H,25,26,27)/t13-,16?/m1/s1
InChIKeySUNPFDHFDUMWOB-JBZHPUCOSA-N
MW458.95 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate

tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate (PubChem CID 175563557) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
PubChem CID175563557
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Nametert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCOC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C23H27ClN4O4/c1-13(21(30)32-23(2,3)4)28-11-15-6-5-14(9-17(15)20(28)29)19-18(24)10-25-22(27-19)26-16-7-8-31-12-16/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3,(H,25,26,27)/t13-,16?/m1/s1
InChIKeySUNPFDHFDUMWOB-JBZHPUCOSA-N
XLogP3.68
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate?
The IUPAC name of tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate (CID 175563557) is tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate is C[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCOC4)ncc3Cl)cc2C1=O.
What is the InChIKey of tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate?
The InChIKey is SUNPFDHFDUMWOB-JBZHPUCOSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-13(21(30)32-23(2,3)4)28-11-15-6-5-14(9-17(15)20(28)29)19-18(24)10-25-22(27-19)26-16-7-8-31-12-16/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3,(H,25,26,27)/t13-,16?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate?
tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate has a molecular weight of 458.95 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate is sourced from PubChem (CID 175563557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).