4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine

C29H36N6O3S — CID 175291205

IUPAC4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESC=CS(=O)(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(Cc2cccc4ccccc24)C3)CC1
InChIInChI=1S/C29H36N6O3S/c1-3-39(36,37)35-16-14-34(15-17-35)28-26-19-33(18-23-10-6-9-22-8-4-5-12-25(22)23)20-27(26)30-29(31-28)38-21-24-11-7-13-32(24)2/h3-6,8-10,12,24H,1,7,11,13-21H2,2H3
InChIKeyNQXKUBQSANJTHD-UHFFFAOYSA-N
MW548.71 g/mol
LogP3.21
Rot. Bonds8

About 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine

4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 175291205) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID175291205
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESC=CS(=O)(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(Cc2cccc4ccccc24)C3)CC1
InChIInChI=1S/C29H36N6O3S/c1-3-39(36,37)35-16-14-34(15-17-35)28-26-19-33(18-23-10-6-9-22-8-4-5-12-25(22)23)20-27(26)30-29(31-28)38-21-24-11-7-13-32(24)2/h3-6,8-10,12,24H,1,7,11,13-21H2,2H3
InChIKeyNQXKUBQSANJTHD-UHFFFAOYSA-N
XLogP3.21
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 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

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
2-[4-[6-[(3-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175378022
1-[(2R)-4-[6-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 166056886
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(quinolin-5-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156843313
1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(naphthalen-2-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166056908
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
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
2-[(2S)-4-[6-[(2,6-dichlorophenyl)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 156843305
2-[4-[6-[(2-fluoro-6-methoxyphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166746434
2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138637981
1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one
CID 134325935
1-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one;sulfane
CID 158814834

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 175291205) is 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine is C=CS(=O)(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(Cc2cccc4ccccc24)C3)CC1.
What is the InChIKey of 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is NQXKUBQSANJTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-3-39(36,37)35-16-14-34(15-17-35)28-26-19-33(18-23-10-6-9-22-8-4-5-12-25(22)23)20-27(26)30-29(31-28)38-21-24-11-7-13-32(24)2/h3-6,8-10,12,24H,1,7,11,13-21H2,2H3.
What are the key properties of 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine?
4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 548.71 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylsulfonylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 175291205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).