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

C26H30N8O — CID 162392836

IUPAC5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCC(Nc3ncnc4c3CNC4)C2)O1
InChIInChI=1S/C26H30N8O/c1-17-12-34(24-5-4-18(9-27)25-21(24)3-2-7-29-25)15-20(35-17)14-33-8-6-19(13-33)32-26-22-10-28-11-23(22)30-16-31-26/h2-5,7,16-17,19-20,28H,6,8,10-15H2,1H3,(H,30,31,32)/t17-,19?,20+/m1/s1
InChIKeyQZAXQCAOVIHVJC-BPYOIECJSA-N
MW470.58 g/mol
LogP2.28
Rot. Bonds5

About 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

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 (PubChem CID 162392836) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID162392836
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name5-[(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
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCC(Nc3ncnc4c3CNC4)C2)O1
InChIInChI=1S/C26H30N8O/c1-17-12-34(24-5-4-18(9-27)25-21(24)3-2-7-29-25)15-20(35-17)14-33-8-6-19(13-33)32-26-22-10-28-11-23(22)30-16-31-26/h2-5,7,16-17,19-20,28H,6,8,10-15H2,1H3,(H,30,31,32)/t17-,19?,20+/m1/s1
InChIKeyQZAXQCAOVIHVJC-BPYOIECJSA-N
XLogP2.28
TPSA102.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[(2S,6R)-2-[(4-cyclohexylpiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007161
5-[(2R,6S)-2-methyl-6-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007022
5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007077
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007104
5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118005811
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCC(Nc3ncnc4c3CNC4)C2)O1.
What is the InChIKey of 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?
The InChIKey is QZAXQCAOVIHVJC-BPYOIECJSA-N. The full InChI is InChI=1S/C26H30N8O/c1-17-12-34(24-5-4-18(9-27)25-21(24)3-2-7-29-25)15-20(35-17)14-33-8-6-19(13-33)32-26-22-10-28-11-23(22)30-16-31-26/h2-5,7,16-17,19-20,28H,6,8,10-15H2,1H3,(H,30,31,32)/t17-,19?,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.58 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162392836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).