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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen

C29H43N7O — CID 156843705

IUPAC2-[(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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen
SMILESCC.CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CN(C1CCc3ccccc31)C2.[H][H]
InChIInChI=1S/C27H35N7O.C2H6.H2/c1-32-13-4-6-21(32)18-35-27-30-24-17-34(25-9-8-19-5-2-3-7-22(19)25)16-23(24)26(31-27)33-14-12-29-20(15-33)10-11-28;1-2;/h2-3,5,7,20-21,25,29H,4,6,8-10,12-18H2,1H3;1-2H3;1H/t20-,21-,25?;;/m0../s1
InChIKeyZVXIYBVWIAOMIH-OCKOBCNNSA-N
MW505.71 g/mol
LogP3.92
Rot. Bonds6

About 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen

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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen (PubChem CID 156843705) has the molecular formula C29H43N7O and a molecular weight of 505.71 g/mol. Its IUPAC name is 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-[(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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen
PubChem CID156843705
Molecular FormulaC29H43N7O
Molecular Weight505.71 g/mol
Exact Mass505.35
IUPAC Name2-[(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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen
SMILESCC.CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CN(C1CCc3ccccc31)C2.[H][H]
InChIInChI=1S/C27H35N7O.C2H6.H2/c1-32-13-4-6-21(32)18-35-27-30-24-17-34(25-9-8-19-5-2-3-7-22(19)25)16-23(24)26(31-27)33-14-12-29-20(15-33)10-11-28;1-2;/h2-3,5,7,20-21,25,29H,4,6,8-10,12-18H2,1H3;1-2H3;1H/t20-,21-,25?;;/m0../s1
InChIKeyZVXIYBVWIAOMIH-OCKOBCNNSA-N
XLogP3.92
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen?
The IUPAC name of 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen (CID 156843705) is 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen.
What is the SMILES notation for 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen?
The canonical SMILES for 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen is CC.CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CN(C1CCc3ccccc31)C2.[H][H].
What is the InChIKey of 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen?
The InChIKey is ZVXIYBVWIAOMIH-OCKOBCNNSA-N. The full InChI is InChI=1S/C27H35N7O.C2H6.H2/c1-32-13-4-6-21(32)18-35-27-30-24-17-34(25-9-8-19-5-2-3-7-22(19)25)16-23(24)26(31-27)33-14-12-29-20(15-33)10-11-28;1-2;/h2-3,5,7,20-21,25,29H,4,6,8-10,12-18H2,1H3;1-2H3;1H/t20-,21-,25?;;/m0../s1.
What are the key properties of 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen?
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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen has a molecular weight of 505.71 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]piperazin-2-yl]acetonitrile;ethane;molecular hydrogen is sourced from PubChem (CID 156843705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).