tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate

C22H28ClN5O4 — CID 155351480

IUPACtert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)N1Cc2cc(-c3nc(NC4CCOCC4)ncc3Cl)cn2C1=O
InChIInChI=1S/C22H28ClN5O4/c1-13(19(29)32-22(2,3)4)27-12-16-9-14(11-28(16)21(27)30)18-17(23)10-24-20(26-18)25-15-5-7-31-8-6-15/h9-11,13,15H,5-8,12H2,1-4H3,(H,24,25,26)/t13-/m1/s1
InChIKeyVMBHPKBPTSTZKG-CYBMUJFWSA-N
MW461.95 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate

tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate (PubChem CID 155351480) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate
PubChem CID155351480
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Nametert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)N1Cc2cc(-c3nc(NC4CCOCC4)ncc3Cl)cn2C1=O
InChIInChI=1S/C22H28ClN5O4/c1-13(19(29)32-22(2,3)4)27-12-16-9-14(11-28(16)21(27)30)18-17(23)10-24-20(26-18)25-15-5-7-31-8-6-15/h9-11,13,15H,5-8,12H2,1-4H3,(H,24,25,26)/t13-/m1/s1
InChIKeyVMBHPKBPTSTZKG-CYBMUJFWSA-N
XLogP3.70
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 129078269
tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 175563557
tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate
CID 155146795
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 164804616
2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]propanoic acid;2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid;(2R)-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoic acid
CID 164950804
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]acetic acid
CID 129053272
tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate
CID 129077567
S-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]] N-tert-butyl-N-methylcarbamothioate
CID 137495781
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide
CID 137478540
N-[(1R)-1-[5-chloro-2-(ethylamino)-4-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 146201082

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate?
The IUPAC name of tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate (CID 155351480) is tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate is C[C@H](C(=O)OC(C)(C)C)N1Cc2cc(-c3nc(NC4CCOCC4)ncc3Cl)cn2C1=O.
What is the InChIKey of tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate?
The InChIKey is VMBHPKBPTSTZKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-13(19(29)32-22(2,3)4)27-12-16-9-14(11-28(16)21(27)30)18-17(23)10-24-20(26-18)25-15-5-7-31-8-6-15/h9-11,13,15H,5-8,12H2,1-4H3,(H,24,25,26)/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate?
tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate has a molecular weight of 461.95 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate is sourced from PubChem (CID 155351480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).