bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane

C55H72N12O2 — CID 160678274

IUPACbis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane
SMILESC.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2
InChIInChI=1S/2C27H34N6O.CH4/c2*1-31-12-5-8-21(31)18-34-27-29-24-17-33(25-11-10-20-7-2-3-9-22(20)25)16-23(24)26(30-27)32-13-4-6-19(14-28)15-32;/h2*2-3,7,9,19,21,25H,4-6,8,10-13,15-18H2,1H3;1H4/t2*19-,21-,25?;/m00./s1
InChIKeyRNUPCJUKVZJYEL-HHUSKOEASA-N
MW933.26 g/mol
LogP8.02
Rot. Bonds10

About bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane

bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane (PubChem CID 160678274) has the molecular formula C55H72N12O2 and a molecular weight of 933.26 g/mol. Its IUPAC name is bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane.

Molecular Properties

Compound Namebis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane
PubChem CID160678274
Molecular FormulaC55H72N12O2
Molecular Weight933.26 g/mol
Exact Mass932.59
IUPAC Namebis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane
SMILESC.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2
InChIInChI=1S/2C27H34N6O.CH4/c2*1-31-12-5-8-21(31)18-34-27-29-24-17-33(25-11-10-20-7-2-3-9-22(20)25)16-23(24)26(30-27)32-13-4-6-19(14-28)15-32;/h2*2-3,7,9,19,21,25H,4-6,8,10-13,15-18H2,1H3;1H4/t2*19-,21-,25?;/m00./s1
InChIKeyRNUPCJUKVZJYEL-HHUSKOEASA-N
XLogP8.02
TPSA137.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.26
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane with MolForge

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Related Compounds

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-[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
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 158668780
sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
CID 159468924
2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 160875979
2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-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 156204885
2-[(2S)-4-[6-(9H-fluoren-9-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 156204909
2-[(2S)-4-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156204958
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-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156204992
(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
CID 156843184
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
2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-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 156843226

Frequently Asked Questions

What is the IUPAC name of bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane?
The IUPAC name of bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane (CID 160678274) is bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane.
What is the SMILES notation for bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane?
The canonical SMILES for bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane is C.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CN(C1CCc3ccccc31)C2.
What is the InChIKey of bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane?
The InChIKey is RNUPCJUKVZJYEL-HHUSKOEASA-N. The full InChI is InChI=1S/2C27H34N6O.CH4/c2*1-31-12-5-8-21(31)18-34-27-29-24-17-33(25-11-10-20-7-2-3-9-22(20)25)16-23(24)26(30-27)32-13-4-6-19(14-28)15-32;/h2*2-3,7,9,19,21,25H,4-6,8,10-13,15-18H2,1H3;1H4/t2*19-,21-,25?;/m00./s1.
What are the key properties of bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane?
bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane has a molecular weight of 933.26 g/mol, XLogP of 8.02, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile);methane is sourced from PubChem (CID 160678274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).