6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine

C26H38N6O2 — CID 156843496

IUPAC6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCOc1ccc(C)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCNC[C@@H]4C)c3C2)c1
InChIInChI=1S/C26H38N6O2/c1-18-7-8-22(33-4)12-20(18)14-31-15-23-24(16-31)28-26(34-17-21-6-5-10-30(21)3)29-25(23)32-11-9-27-13-19(32)2/h7-8,12,19,21,27H,5-6,9-11,13-17H2,1-4H3/t19-,21-/m0/s1
InChIKeyRQVCIPOCESORHU-FPOVZHCZSA-N
MW466.63 g/mol
LogP2.58
Rot. Bonds7

About 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine

6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 156843496) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID156843496
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESCOc1ccc(C)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCNC[C@@H]4C)c3C2)c1
InChIInChI=1S/C26H38N6O2/c1-18-7-8-22(33-4)12-20(18)14-31-15-23-24(16-31)28-26(34-17-21-6-5-10-30(21)3)29-25(23)32-11-9-27-13-19(32)2/h7-8,12,19,21,27H,5-6,9-11,13-17H2,1-4H3/t19-,21-/m0/s1
InChIKeyRQVCIPOCESORHU-FPOVZHCZSA-N
XLogP2.58
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine with MolForge

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Related Compounds

6-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-4-(2-methylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 166746471
1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 156843584
1-[(2R,5S)-2,5-dimethyl-4-[6-[(5-methyl-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156843386
6-[(2,3-dimethylphenyl)methyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 167628502
1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one
CID 156843251
1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 175291172
4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[2,3-d]pyrimidine
CID 166649357
2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175291195
4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 175291205
(2R)-1-[2-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]-2-methylpiperazine
CID 175912498
2-[(2S)-4-[6-[(4-chloro-5-hydroxy-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 156843366
8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
CID 166673469

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 156843496) is 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine is COc1ccc(C)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCNC[C@@H]4C)c3C2)c1.
What is the InChIKey of 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is RQVCIPOCESORHU-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-18-7-8-22(33-4)12-20(18)14-31-15-23-24(16-31)28-26(34-17-21-6-5-10-30(21)3)29-25(23)32-11-9-27-13-19(32)2/h7-8,12,19,21,27H,5-6,9-11,13-17H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 466.63 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methoxy-2-methylphenyl)methyl]-4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 156843496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).