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

C24H29ClN4O4 — CID 129078269

IUPACtert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C24H29ClN4O4/c1-14(22(31)33-24(2,3)4)29-13-16-6-5-15(11-18(16)21(29)30)20-19(25)12-26-23(28-20)27-17-7-9-32-10-8-17/h5-6,11-12,14,17H,7-10,13H2,1-4H3,(H,26,27,28)/t14-/m0/s1
InChIKeyBLVZQSOJIWJKSL-AWEZNQCLSA-N
MW472.97 g/mol
LogP4.07
Rot. Bonds5

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

tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate (PubChem CID 129078269) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
PubChem CID129078269
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Nametert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C24H29ClN4O4/c1-14(22(31)33-24(2,3)4)29-13-16-6-5-15(11-18(16)21(29)30)20-19(25)12-26-23(28-20)27-17-7-9-32-10-8-17/h5-6,11-12,14,17H,7-10,13H2,1-4H3,(H,26,27,28)/t14-/m0/s1
InChIKeyBLVZQSOJIWJKSL-AWEZNQCLSA-N
XLogP4.07
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate (CID 129078269) is tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate is C[C@@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate?
The InChIKey is BLVZQSOJIWJKSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-14(22(31)33-24(2,3)4)29-13-16-6-5-15(11-18(16)21(29)30)20-19(25)12-26-23(28-20)27-17-7-9-32-10-8-17/h5-6,11-12,14,17H,7-10,13H2,1-4H3,(H,26,27,28)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate?
tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate has a molecular weight of 472.97 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate is sourced from PubChem (CID 129078269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).