acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine

C29H46N8O — CID 156843209

IUPACacetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine
SMILESCC.CC#N.CN.c1ccc2c(c1)CCC2N1Cc2nc(OC[C@@H]3CCCN3)nc(N3CCNCC3)c2C1
InChIInChI=1S/C24H32N6O.C2H3N.C2H6.CH5N/c1-2-6-19-17(4-1)7-8-22(19)30-14-20-21(15-30)27-24(31-16-18-5-3-9-26-18)28-23(20)29-12-10-25-11-13-29;1-2-3;2*1-2/h1-2,4,6,18,22,25-26H,3,5,7-16H2;1H3;1-2H3;2H2,1H3/t18-,22?;;;/m0.../s1
InChIKeyPGLOZDISOJFHQN-IFMRIEQPSA-N
MW522.74 g/mol
LogP3.15
Rot. Bonds5

About acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine

acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine (PubChem CID 156843209) has the molecular formula C29H46N8O and a molecular weight of 522.74 g/mol. Its IUPAC name is acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine.

Molecular Properties

Compound Nameacetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine
PubChem CID156843209
Molecular FormulaC29H46N8O
Molecular Weight522.74 g/mol
Exact Mass522.38
IUPAC Nameacetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine
SMILESCC.CC#N.CN.c1ccc2c(c1)CCC2N1Cc2nc(OC[C@@H]3CCCN3)nc(N3CCNCC3)c2C1
InChIInChI=1S/C24H32N6O.C2H3N.C2H6.CH5N/c1-2-6-19-17(4-1)7-8-22(19)30-14-20-21(15-30)27-24(31-16-18-5-3-9-26-18)28-23(20)29-12-10-25-11-13-29;1-2-3;2*1-2/h1-2,4,6,18,22,25-26H,3,5,7-16H2;1H3;1-2H3;2H2,1H3/t18-,22?;;;/m0.../s1
InChIKeyPGLOZDISOJFHQN-IFMRIEQPSA-N
XLogP3.15
TPSA115.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine 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

2-[(2S)-4-[6-(5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156204836
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156204850
2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
CID 156386569
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-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 156843217
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
Acetonitrile;6-benzyl-2-methoxy-4-piperazin-1-yl-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine
CID 156843264
2-[(2S)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843326
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-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-ol
CID 156843365
2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156843383
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-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843481

Frequently Asked Questions

What is the IUPAC name of acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine?
The IUPAC name of acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine (CID 156843209) is acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine.
What is the SMILES notation for acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine?
The canonical SMILES for acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine is CC.CC#N.CN.c1ccc2c(c1)CCC2N1Cc2nc(OC[C@@H]3CCCN3)nc(N3CCNCC3)c2C1.
What is the InChIKey of acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine?
The InChIKey is PGLOZDISOJFHQN-IFMRIEQPSA-N. The full InChI is InChI=1S/C24H32N6O.C2H3N.C2H6.CH5N/c1-2-6-19-17(4-1)7-8-22(19)30-14-20-21(15-30)27-24(31-16-18-5-3-9-26-18)28-23(20)29-12-10-25-11-13-29;1-2-3;2*1-2/h1-2,4,6,18,22,25-26H,3,5,7-16H2;1H3;1-2H3;2H2,1H3/t18-,22?;;;/m0.../s1.
What are the key properties of acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine?
acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine has a molecular weight of 522.74 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;methanamine is sourced from PubChem (CID 156843209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).