azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate

C66H72BCl3I2N10O12 — CID 158466066

IUPACazane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate
SMILESClc1ncnc2[nH]cc(I)c12.Clc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.Clc1ncnc2c1c(I)cn2C1CCC2(CC1)OCCO2.N.O.OB(O)c1ccc(Oc2ccccc2)cc1.OC1CCC2(CC1)OCCO2
InChIInChI=1S/C26H24ClN3O3.C14H15ClIN3O2.C12H11BO3.C8H14O3.C6H3ClIN3.H3N.H2O/c27-24-23-22(18-6-8-21(9-7-18)33-20-4-2-1-3-5-20)16-30(25(23)29-17-28-24)19-10-12-26(13-11-19)31-14-15-32-26;15-12-11-10(16)7-19(13(11)18-8-17-12)9-1-3-14(4-2-9)20-5-6-21-14;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;9-7-1-3-8(4-2-7)10-5-6-11-8;7-5-4-3(8)1-9-6(4)11-2-10-5;;/h1-9,16-17,19H,10-15H2;7-9H,1-6H2;1-9,14-15H;7,9H,1-6H2;1-2H,(H,9,10,11);1H3;1H2
InChIKeyHDSBMBBHTDEBCG-UHFFFAOYSA-N
MW1568.34 g/mol
LogP13.33
Rot. Bonds8

About azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate

azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate (PubChem CID 158466066) has the molecular formula C66H72BCl3I2N10O12 and a molecular weight of 1568.34 g/mol. Its IUPAC name is azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate.

Molecular Properties

Compound Nameazane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate
PubChem CID158466066
Molecular FormulaC66H72BCl3I2N10O12
Molecular Weight1568.34 g/mol
Exact Mass1566.26
IUPAC Nameazane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate
SMILESClc1ncnc2[nH]cc(I)c12.Clc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.Clc1ncnc2c1c(I)cn2C1CCC2(CC1)OCCO2.N.O.OB(O)c1ccc(Oc2ccccc2)cc1.OC1CCC2(CC1)OCCO2
InChIInChI=1S/C26H24ClN3O3.C14H15ClIN3O2.C12H11BO3.C8H14O3.C6H3ClIN3.H3N.H2O/c27-24-23-22(18-6-8-21(9-7-18)33-20-4-2-1-3-5-20)16-30(25(23)29-17-28-24)19-10-12-26(13-11-19)31-14-15-32-26;15-12-11-10(16)7-19(13(11)18-8-17-12)9-1-3-14(4-2-9)20-5-6-21-14;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;9-7-1-3-8(4-2-7)10-5-6-11-8;7-5-4-3(8)1-9-6(4)11-2-10-5;;/h1-9,16-17,19H,10-15H2;7-9H,1-6H2;1-9,14-15H;7,9H,1-6H2;1-2H,(H,9,10,11);1H3;1H2
InChIKeyHDSBMBBHTDEBCG-UHFFFAOYSA-N
XLogP13.33
TPSA304.02 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.34
LogP ≤ 513.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate with MolForge

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Related Compounds

CID 157211015
CID 157211015
CID 158538077
CID 158538077
CID 159232259
CID 159232259
tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid
CID 159582876
4-Chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 159594378
4-Chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-fluoro-5-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxylamine;methane;hydrochloride
CID 160105638
4-Chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4,4,5,5-tetramethyl-2-(4-phenoxyphenyl)-1,3,2-dioxaborolane
CID 160369655
4-[4-Amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-ol;6-chloro-7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 160481628
azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate
CID 160500284
CID 160556317
CID 160556317
CID 160811134
CID 160811134
tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid
CID 162155983

Frequently Asked Questions

What is the IUPAC name of azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate?
The IUPAC name of azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate (CID 158466066) is azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate.
What is the SMILES notation for azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate?
The canonical SMILES for azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate is Clc1ncnc2[nH]cc(I)c12.Clc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2.Clc1ncnc2c1c(I)cn2C1CCC2(CC1)OCCO2.N.O.OB(O)c1ccc(Oc2ccccc2)cc1.OC1CCC2(CC1)OCCO2.
What is the InChIKey of azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate?
The InChIKey is HDSBMBBHTDEBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3.C14H15ClIN3O2.C12H11BO3.C8H14O3.C6H3ClIN3.H3N.H2O/c27-24-23-22(18-6-8-21(9-7-18)33-20-4-2-1-3-5-20)16-30(25(23)29-17-28-24)19-10-12-26(13-11-19)31-14-15-32-26;15-12-11-10(16)7-19(13(11)18-8-17-12)9-1-3-14(4-2-9)20-5-6-21-14;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;9-7-1-3-8(4-2-7)10-5-6-11-8;7-5-4-3(8)1-9-6(4)11-2-10-5;;/h1-9,16-17,19H,10-15H2;7-9H,1-6H2;1-9,14-15H;7,9H,1-6H2;1-2H,(H,9,10,11);1H3;1H2.
What are the key properties of azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate?
azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate has a molecular weight of 1568.34 g/mol, XLogP of 13.33, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;1,4-dioxaspiro[4.5]decan-8-ol;(4-phenoxyphenyl)boronic acid;hydrate is sourced from PubChem (CID 158466066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).