tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate

C31H37N7O3 — CID 145375065

IUPACtert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(CC(C)(C)C)N(C(=O)OC(C)(C)C)C4=O)ncnc21
InChIInChI=1S/C31H37N7O3/c1-10-37-25(20-14-32-18(2)33-15-20)36-24-23(34-17-35-26(24)37)19-11-12-21-22(13-19)31(9,16-29(3,4)5)38(27(21)39)28(40)41-30(6,7)8/h11-15,17H,10,16H2,1-9H3
InChIKeyLMCVULXAPAFBJN-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.32
Rot. Bonds4

About tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate

tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate (PubChem CID 145375065) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate
PubChem CID145375065
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Nametert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(CC(C)(C)C)N(C(=O)OC(C)(C)C)C4=O)ncnc21
InChIInChI=1S/C31H37N7O3/c1-10-37-25(20-14-32-18(2)33-15-20)36-24-23(34-17-35-26(24)37)19-11-12-21-22(13-19)31(9,16-29(3,4)5)38(27(21)39)28(40)41-30(6,7)8/h11-15,17H,10,16H2,1-9H3
InChIKeyLMCVULXAPAFBJN-UHFFFAOYSA-N
XLogP6.32
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acalabrutinib
CID 71226662
(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
CID 131964682
4-Methyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10694900
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-purin-9-ylethenyl]benzamide
CID 44221929
US9758524, Example 93
CID 71607919
4-ethyl-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 10624048
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10670617
4-{8-amino-3-[(2R)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide
CID 71226663
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(1,1-difluoroethyl)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901605
Acalabrutinib enantiomer
CID 121413436
5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one
CID 130200281
6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methyl-3H-isoindol-1-one
CID 130200307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate (CID 145375065) is tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(CC(C)(C)C)N(C(=O)OC(C)(C)C)C4=O)ncnc21.
What is the InChIKey of tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate?
The InChIKey is LMCVULXAPAFBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-10-37-25(20-14-32-18(2)33-15-20)36-24-23(34-17-35-26(24)37)19-11-12-21-22(13-19)31(9,16-29(3,4)5)38(27(21)39)28(40)41-30(6,7)8/h11-15,17H,10,16H2,1-9H3.
What are the key properties of tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate?
tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate has a molecular weight of 555.68 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2,2-dimethylpropyl)-6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-3-oxoisoindole-2-carboxylate is sourced from PubChem (CID 145375065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).