tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C31H44N6O4 — CID 159154519

IUPACtert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccc(C)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)c1
InChIInChI=1S/C31H44N6O4/c1-20-10-11-21(2)24(15-20)28(38)36-17-25-26(18-36)32-29(40-19-23-9-8-12-34(23)7)33-27(25)37-14-13-35(16-22(37)3)30(39)41-31(4,5)6/h10-11,15,22-23H,8-9,12-14,16-19H2,1-7H3/t22-,23-/m0/s1
InChIKeyNMBDXURUCVTGIL-GOTSBHOMSA-N
MW564.73 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 159154519) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID159154519
Molecular FormulaC31H44N6O4
Molecular Weight564.73 g/mol
Exact Mass564.34
IUPAC Nametert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccc(C)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)c1
InChIInChI=1S/C31H44N6O4/c1-20-10-11-21(2)24(15-20)28(38)36-17-25-26(18-36)32-29(40-19-23-9-8-12-34(23)7)33-27(25)37-14-13-35(16-22(37)3)30(39)41-31(4,5)6/h10-11,15,22-23H,8-9,12-14,16-19H2,1-7H3/t22-,23-/m0/s1
InChIKeyNMBDXURUCVTGIL-GOTSBHOMSA-N
XLogP4.17
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-methylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 171345599
(2-Methylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 171350321
(4-tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 171355920
(4-Tert-butylphenyl)-[4-(2-pyrrolidin-1-yl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 171357150
tert-butyl 2-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)-4-morpholino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 90456432
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843186
1-[(3S)-4-[6-[(5-fluoro-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 156843220
2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843347
2-[(2S)-4-[6-[(5-fluoro-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843360
1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 156843411
2-[(2S)-4-[6-[(2-ethylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 156843465
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843505

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 159154519) is tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccc(C)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)c1.
What is the InChIKey of tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is NMBDXURUCVTGIL-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-20-10-11-21(2)24(15-20)28(38)36-17-25-26(18-36)32-29(40-19-23-9-8-12-34(23)7)33-27(25)37-14-13-35(16-22(37)3)30(39)41-31(4,5)6/h10-11,15,22-23H,8-9,12-14,16-19H2,1-7H3/t22-,23-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 564.73 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 159154519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).