2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile

C30H31N7O4 — CID 118537558

IUPAC2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)CC1
InChIInChI=1S/C30H31N7O4/c1-19(38)30(39)37-10-8-24(9-11-37)41-25-7-4-21(16-22(25)17-31)26-27-29(33-18-32-26)35-28(34-27)20-2-5-23(6-3-20)36-12-14-40-15-13-36/h2-7,16,18-19,24,38H,8-15H2,1H3,(H,32,33,34,35)/t19-/m0/s1
InChIKeyJRUUUQJSPLDEOT-IBGZPJMESA-N
MW553.62 g/mol
LogP3.15
Rot. Bonds6

About 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (PubChem CID 118537558) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
PubChem CID118537558
Molecular FormulaC30H31N7O4
Molecular Weight553.62 g/mol
Exact Mass553.24
IUPAC Name2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)CC1
InChIInChI=1S/C30H31N7O4/c1-19(38)30(39)37-10-8-24(9-11-37)41-25-7-4-21(16-22(25)17-31)26-27-29(33-18-32-26)35-28(34-27)20-2-5-23(6-3-20)36-12-14-40-15-13-36/h2-7,16,18-19,24,38H,8-15H2,1H3,(H,32,33,34,35)/t19-/m0/s1
InChIKeyJRUUUQJSPLDEOT-IBGZPJMESA-N
XLogP3.15
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (CID 118537558) is 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)CC1.
What is the InChIKey of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The InChIKey is JRUUUQJSPLDEOT-IBGZPJMESA-N. The full InChI is InChI=1S/C30H31N7O4/c1-19(38)30(39)37-10-8-24(9-11-37)41-25-7-4-21(16-22(25)17-31)26-27-29(33-18-32-26)35-28(34-27)20-2-5-23(6-3-20)36-12-14-40-15-13-36/h2-7,16,18-19,24,38H,8-15H2,1H3,(H,32,33,34,35)/t19-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile has a molecular weight of 553.62 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 118537558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).