formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile

C29H31N7O3 — CID 144973124

IUPACformaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESC=O.CN1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)CC1
InChIInChI=1S/C28H29N7O2.CH2O/c1-34-10-8-23(9-11-34)37-24-7-4-20(16-21(24)17-29)25-26-28(31-18-30-25)33-27(32-26)19-2-5-22(6-3-19)35-12-14-36-15-13-35;1-2/h2-7,16,18,23H,8-15H2,1H3,(H,30,31,32,33);1H2
InChIKeyJZMIRBOPVVPDMT-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.68
Rot. Bonds5

About formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile

formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (PubChem CID 144973124) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Nameformaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
PubChem CID144973124
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Nameformaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESC=O.CN1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)CC1
InChIInChI=1S/C28H29N7O2.CH2O/c1-34-10-8-23(9-11-34)37-24-7-4-20(16-21(24)17-29)25-26-28(31-18-30-25)33-27(32-26)19-2-5-22(6-3-19)35-12-14-36-15-13-35;1-2/h2-7,16,18,23H,8-15H2,1H3,(H,30,31,32,33);1H2
InChIKeyJZMIRBOPVVPDMT-UHFFFAOYSA-N
XLogP3.68
TPSA120.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 118537734
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 137413194
tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
CID 137413122
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
CID 118537640
tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537516
5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118537451
6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159314205
2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 146934938
4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 157447393
5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile
CID 118537348
2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
CID 118552176

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The IUPAC name of formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (CID 144973124) is formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The canonical SMILES for formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is C=O.CN1CCC(Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)CC1.
What is the InChIKey of formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The InChIKey is JZMIRBOPVVPDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2.CH2O/c1-34-10-8-23(9-11-34)37-24-7-4-20(16-21(24)17-29)25-26-28(31-18-30-25)33-27(32-26)19-2-5-22(6-3-19)35-12-14-36-15-13-35;1-2/h2-7,16,18,23H,8-15H2,1H3,(H,30,31,32,33);1H2.
What are the key properties of formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile has a molecular weight of 525.61 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 144973124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).