6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal

C33H46N8O2 — CID 156843743

IUPAC6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal
SMILESC=CC=O.CN1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)CC1.Cc1ncc[nH]1
InChIInChI=1S/C26H36N6O.C4H6N2.C3H4O/c1-29-12-14-31(15-13-29)25-22-16-32(24-10-9-19-6-3-4-8-21(19)24)17-23(22)27-26(28-25)33-18-20-7-5-11-30(20)2;1-4-5-2-3-6-4;1-2-3-4/h3-4,6,8,20,24H,5,7,9-18H2,1-2H3;2-3H,1H3,(H,5,6);2-3H,1H2/t20-,24?;;/m0../s1
InChIKeyBOQTUZFZYYVAOY-HGCMTXIOSA-N
MW586.79 g/mol
LogP3.79
Rot. Bonds6

About 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal

6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal (PubChem CID 156843743) has the molecular formula C33H46N8O2 and a molecular weight of 586.79 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal
PubChem CID156843743
Molecular FormulaC33H46N8O2
Molecular Weight586.79 g/mol
Exact Mass586.37
IUPAC Name6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal
SMILESC=CC=O.CN1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)CC1.Cc1ncc[nH]1
InChIInChI=1S/C26H36N6O.C4H6N2.C3H4O/c1-29-12-14-31(15-13-29)25-22-16-32(24-10-9-19-6-3-4-8-21(19)24)17-23(22)27-26(28-25)33-18-20-7-5-11-30(20)2;1-4-5-2-3-6-4;1-2-3-4/h3-4,6,8,20,24H,5,7,9-18H2,1-2H3;2-3H,1H3,(H,5,6);2-3H,1H2/t20-,24?;;/m0../s1
InChIKeyBOQTUZFZYYVAOY-HGCMTXIOSA-N
XLogP3.79
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.79
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal?
The IUPAC name of 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal (CID 156843743) is 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal.
What is the SMILES notation for 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal?
The canonical SMILES for 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal is C=CC=O.CN1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)CC1.Cc1ncc[nH]1.
What is the InChIKey of 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal?
The InChIKey is BOQTUZFZYYVAOY-HGCMTXIOSA-N. The full InChI is InChI=1S/C26H36N6O.C4H6N2.C3H4O/c1-29-12-14-31(15-13-29)25-22-16-32(24-10-9-19-6-3-4-8-21(19)24)17-23(22)27-26(28-25)33-18-20-7-5-11-30(20)2;1-4-5-2-3-6-4;1-2-3-4/h3-4,6,8,20,24H,5,7,9-18H2,1-2H3;2-3H,1H3,(H,5,6);2-3H,1H2/t20-,24?;;/m0../s1.
What are the key properties of 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal?
6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal has a molecular weight of 586.79 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal is sourced from PubChem (CID 156843743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).