(2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane

C32H51N7O2 — CID 156843422

IUPAC(2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane
SMILESC=O.CC.CCC.CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.[H][H]
InChIInChI=1S/C26H33N7O.C3H8.C2H6.CH2O.H2/c1-31-11-4-6-20(31)17-34-26-29-23-16-33(24-9-8-18-5-2-3-7-21(18)24)15-22(23)25(30-26)32-12-10-28-19(13-27)14-32;1-3-2;2*1-2;/h2-3,5,7,19-20,24,28H,4,6,8-12,14-17H2,1H3;3H2,1-2H3;1-2H3;1H2;1H/t19-,20-,24?;;;;/m0..../s1
InChIKeyPAGVEAVLRPBDBA-LSCCPTMRSA-N
MW565.81 g/mol
LogP4.76
Rot. Bonds5

About (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane

(2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane (PubChem CID 156843422) has the molecular formula C32H51N7O2 and a molecular weight of 565.81 g/mol. Its IUPAC name is (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane.

Molecular Properties

Compound Name(2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane
PubChem CID156843422
Molecular FormulaC32H51N7O2
Molecular Weight565.81 g/mol
Exact Mass565.41
IUPAC Name(2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane
SMILESC=O.CC.CCC.CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.[H][H]
InChIInChI=1S/C26H33N7O.C3H8.C2H6.CH2O.H2/c1-31-11-4-6-20(31)17-34-26-29-23-16-33(24-9-8-18-5-2-3-7-21(18)24)15-22(23)25(30-26)32-12-10-28-19(13-27)14-32;1-3-2;2*1-2;/h2-3,5,7,19-20,24,28H,4,6,8-12,14-17H2,1H3;3H2,1-2H3;1-2H3;1H2;1H/t19-,20-,24?;;;;/m0..../s1
InChIKeyPAGVEAVLRPBDBA-LSCCPTMRSA-N
XLogP4.76
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.81
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane?
The IUPAC name of (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane (CID 156843422) is (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane.
What is the SMILES notation for (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane?
The canonical SMILES for (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane is C=O.CC.CCC.CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.[H][H].
What is the InChIKey of (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane?
The InChIKey is PAGVEAVLRPBDBA-LSCCPTMRSA-N. The full InChI is InChI=1S/C26H33N7O.C3H8.C2H6.CH2O.H2/c1-31-11-4-6-20(31)17-34-26-29-23-16-33(24-9-8-18-5-2-3-7-21(18)24)15-22(23)25(30-26)32-12-10-28-19(13-27)14-32;1-3-2;2*1-2;/h2-3,5,7,19-20,24,28H,4,6,8-12,14-17H2,1H3;3H2,1-2H3;1-2H3;1H2;1H/t19-,20-,24?;;;;/m0..../s1.
What are the key properties of (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane?
(2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane has a molecular weight of 565.81 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]piperazine-2-carbonitrile;ethane;formaldehyde;molecular hydrogen;propane is sourced from PubChem (CID 156843422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).