5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C26H30N8O — CID 146275782

IUPAC5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ncnc4c3CNC4)CC2)O1
InChIInChI=1S/C26H30N8O/c1-18-14-34(24-5-4-19(11-27)25-21(24)3-2-6-29-25)16-20(35-18)15-32-7-9-33(10-8-32)26-22-12-28-13-23(22)30-17-31-26/h2-6,17-18,20,28H,7-10,12-16H2,1H3/t18-,20+/m1/s1
InChIKeyACGQUNKUOOFRID-QUCCMNQESA-N
MW470.58 g/mol
LogP1.92
Rot. Bonds4

About 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 146275782) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID146275782
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ncnc4c3CNC4)CC2)O1
InChIInChI=1S/C26H30N8O/c1-18-14-34(24-5-4-19(11-27)25-21(24)3-2-6-29-25)16-20(35-18)15-32-7-9-33(10-8-32)26-22-12-28-13-23(22)30-17-31-26/h2-6,17-18,20,28H,7-10,12-16H2,1H3/t18-,20+/m1/s1
InChIKeyACGQUNKUOOFRID-QUCCMNQESA-N
XLogP1.92
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile 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

5-[(2S,6R)-2-[[3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 162392836
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118005811
5-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769
5-[(2R,6S)-2-methyl-6-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007022
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242
5-[2-methyl-6-[[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275701
5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007164
5-[(2R,6S)-2-methyl-6-[[4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275969

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 146275782) is 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ncnc4c3CNC4)CC2)O1.
What is the InChIKey of 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is ACGQUNKUOOFRID-QUCCMNQESA-N. The full InChI is InChI=1S/C26H30N8O/c1-18-14-34(24-5-4-19(11-27)25-21(24)3-2-6-29-25)16-20(35-18)15-32-7-9-33(10-8-32)26-22-12-28-13-23(22)30-17-31-26/h2-6,17-18,20,28H,7-10,12-16H2,1H3/t18-,20+/m1/s1.
What are the key properties of 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 470.58 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 146275782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).