6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol

C63H63Cl3N18O6 — CID 158706905

IUPAC6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol
SMILESCC1=Nc2c(ncnc2Oc2ccccc2)C1.Cc1nc2c(Cl)ncnc2n1C1CCCCO1.Cc1nc2c(Oc3ccccc3)ncnc2n1C1CCCCO1.Clc1ncnc2c1N=CC2.Clc1ncnc2c1ncn2C1CCCCO1.Oc1ccccc1
InChIInChI=1S/C17H18N4O2.C13H11N3O.C11H13ClN4O.C10H11ClN4O.C6H4ClN3.C6H6O/c1-12-20-15-16(21(12)14-9-5-6-10-22-14)18-11-19-17(15)23-13-7-3-2-4-8-13;1-9-7-11-12(16-9)13(15-8-14-11)17-10-5-3-2-4-6-10;1-7-15-9-10(12)13-6-14-11(9)16(7)8-4-2-3-5-17-8;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;7-6-5-4(1-2-8-5)9-3-10-6;7-6-4-2-1-3-5-6/h2-4,7-8,11,14H,5-6,9-10H2,1H3;2-6,8H,7H2,1H3;6,8H,2-5H2,1H3;5-7H,1-4H2;2-3H,1H2;1-5,7H
InChIKeyIIFLVKNOBTVABS-UHFFFAOYSA-N
MW1274.68 g/mol
LogP13.99
Rot. Bonds7

About 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol

6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol (PubChem CID 158706905) has the molecular formula C63H63Cl3N18O6 and a molecular weight of 1274.68 g/mol. Its IUPAC name is 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol.

Molecular Properties

Compound Name6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol
PubChem CID158706905
Molecular FormulaC63H63Cl3N18O6
Molecular Weight1274.68 g/mol
Exact Mass1272.42
IUPAC Name6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol
SMILESCC1=Nc2c(ncnc2Oc2ccccc2)C1.Cc1nc2c(Cl)ncnc2n1C1CCCCO1.Cc1nc2c(Oc3ccccc3)ncnc2n1C1CCCCO1.Clc1ncnc2c1N=CC2.Clc1ncnc2c1ncn2C1CCCCO1.Oc1ccccc1
InChIInChI=1S/C17H18N4O2.C13H11N3O.C11H13ClN4O.C10H11ClN4O.C6H4ClN3.C6H6O/c1-12-20-15-16(21(12)14-9-5-6-10-22-14)18-11-19-17(15)23-13-7-3-2-4-8-13;1-9-7-11-12(16-9)13(15-8-14-11)17-10-5-3-2-4-6-10;1-7-15-9-10(12)13-6-14-11(9)16(7)8-4-2-3-5-17-8;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;7-6-5-4(1-2-8-5)9-3-10-6;7-6-4-2-1-3-5-6/h2-4,7-8,11,14H,5-6,9-10H2,1H3;2-6,8H,7H2,1H3;6,8H,2-5H2,1H3;5-7H,1-4H2;2-3H,1H2;1-5,7H
InChIKeyIIFLVKNOBTVABS-UHFFFAOYSA-N
XLogP13.99
TPSA273.46 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.68
LogP ≤ 513.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Analyze 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol with MolForge

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Related Compounds

N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
CID 157094977
2-Chloro-9-(oxan-4-yl)-6-(3-phenylmethoxyphenyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;methane;bis(3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenol);4-[9-(oxan-4-yl)-6-(3-phenylmethoxyphenyl)purin-2-yl]morpholine;hydrochloride
CID 157759574
7-chloro-5-[(4,6-dimethyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridine;7-chloro-5-iodo-3-methylimidazo[4,5-b]pyridine;4,6-dimethylpyridin-3-ol;4-N-[5-[(4,6-dimethyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine;pyrimidine-4,6-diamine
CID 158426440
2-Chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine
CID 158999813
6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-3-yloxy-7H-purin-8-one;pyridin-3-ol
CID 159184628
N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;methane;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;hydrochloride
CID 159528946
sodium;bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;but-3-en-1-ol;2-but-3-enoxy-9-[(3-prop-2-enoxy-2-pyridinyl)methyl]purin-6-amine;2-chloro-9-[(3-prop-2-enoxy-2-pyridinyl)methyl]purin-6-amine;2,6-dichloro-9-[(3-prop-2-enoxy-2-pyridinyl)methyl]purine;(E)-didiazenyldiazene;(11Z)-9,15-dioxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,11,16,18,20,22-octaen-18-amine;(11E)-9,15-dioxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,11,16,18,20,22-octaen-18-amine;hydride;methane
CID 160087481
N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;methane;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;hydrochloride
CID 160738751
2-but-3-enoxy-9-[(3-prop-2-enoxy-2-pyridinyl)methyl]purin-6-amine;(11Z)-9,15-dioxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,11,16,18,20,22-octaen-18-amine;(11E)-9,15-dioxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,11,16,18,20,22-octaen-18-amine;methane
CID 161787859
5-chloro-N-(2-methoxyphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2-methoxyaniline;N-(2-methoxyphenyl)-2-methyl-5-[[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;N-(2-methoxyphenyl)-2-methyl-5-[[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine;5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyridin-2-amine
CID 161946065
2-but-3-enoxy-9-[(3-prop-2-enoxy-2-pyridinyl)methyl]purin-6-amine;(11Z)-9,15-dioxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,11,16,18,20,22-octaen-18-amine;(11E)-9,15-dioxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,11,16,18,20,22-octaen-18-amine;methane
CID 161989563
4-[4-[6-Amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol
CID 167063833

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol?
The IUPAC name of 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol (CID 158706905) is 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol.
What is the SMILES notation for 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol?
The canonical SMILES for 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol is CC1=Nc2c(ncnc2Oc2ccccc2)C1.Cc1nc2c(Cl)ncnc2n1C1CCCCO1.Cc1nc2c(Oc3ccccc3)ncnc2n1C1CCCCO1.Clc1ncnc2c1N=CC2.Clc1ncnc2c1ncn2C1CCCCO1.Oc1ccccc1.
What is the InChIKey of 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol?
The InChIKey is IIFLVKNOBTVABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2.C13H11N3O.C11H13ClN4O.C10H11ClN4O.C6H4ClN3.C6H6O/c1-12-20-15-16(21(12)14-9-5-6-10-22-14)18-11-19-17(15)23-13-7-3-2-4-8-13;1-9-7-11-12(16-9)13(15-8-14-11)17-10-5-3-2-4-6-10;1-7-15-9-10(12)13-6-14-11(9)16(7)8-4-2-3-5-17-8;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;7-6-5-4(1-2-8-5)9-3-10-6;7-6-4-2-1-3-5-6/h2-4,7-8,11,14H,5-6,9-10H2,1H3;2-6,8H,7H2,1H3;6,8H,2-5H2,1H3;5-7H,1-4H2;2-3H,1H2;1-5,7H.
What are the key properties of 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol?
6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol has a molecular weight of 1274.68 g/mol, XLogP of 13.99, 7 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-9-(oxan-2-yl)purine;6-chloro-9-(oxan-2-yl)purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;8-methyl-9-(oxan-2-yl)-6-phenoxypurine;6-methyl-4-phenoxy-7H-pyrrolo[3,2-d]pyrimidine;phenol is sourced from PubChem (CID 158706905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).