[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate

C24H29FN6O2 — CID 157137836

IUPAC[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1ncnc(NC2=NCC3=C2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F
InChIInChI=1S/C24H29FN6O2/c1-15-20(25)22(28-14-27-15)29-21-17-12-31(24(2,3)18(17)11-26-21)23(32)33-19(13-30(4)5)16-9-7-6-8-10-16/h6-10,14,19H,11-13H2,1-5H3,(H,26,27,28,29)/t19-/m1/s1
InChIKeyXQHUGMYNLISBTL-LJQANCHMSA-N
MW452.53 g/mol
LogP3.58
Rot. Bonds5

About [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 157137836) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID157137836
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1ncnc(NC2=NCC3=C2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F
InChIInChI=1S/C24H29FN6O2/c1-15-20(25)22(28-14-27-15)29-21-17-12-31(24(2,3)18(17)11-26-21)23(32)33-19(13-30(4)5)16-9-7-6-8-10-16/h6-10,14,19H,11-13H2,1-5H3,(H,26,27,28,29)/t19-/m1/s1
InChIKeyXQHUGMYNLISBTL-LJQANCHMSA-N
XLogP3.58
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-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

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 159156987
[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane
CID 159283208
[2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158591131
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11662430
[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane
CID 87536142
5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 58015647
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-phenylcyclopropanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941798
[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-phenylcyclopropanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941801
3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane
CID 158292873
N-[5-[(2R)-3-hydroxy-2-phenylpropanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-3-yl]-1-trimethylsilylcyclobutane-1-carboxamide
CID 162158103
N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 162175235
[2-(dimethylamino)-1-phenylethyl] 2-hydroxy-2,2-diphenylacetate
CID 24834806

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 157137836) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cc1ncnc(NC2=NCC3=C2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F.
What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is XQHUGMYNLISBTL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-15-20(25)22(28-14-27-15)29-21-17-12-31(24(2,3)18(17)11-26-21)23(32)33-19(13-30(4)5)16-9-7-6-8-10-16/h6-10,14,19H,11-13H2,1-5H3,(H,26,27,28,29)/t19-/m1/s1.
What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 157137836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).