N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

C28H29ClN8O3S — CID 172576938

IUPACN-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(Cl)cc3)nc(NCCSCC3CCC(n4cnc5c(N)ncnc54)O3)c2cc1OC
InChIInChI=1S/C28H29ClN8O3S/c1-38-21-11-19-20(12-22(21)39-2)35-26(16-3-5-17(29)6-4-16)36-27(19)31-9-10-41-13-18-7-8-23(40-18)37-15-34-24-25(30)32-14-33-28(24)37/h3-6,11-12,14-15,18,23H,7-10,13H2,1-2H3,(H2,30,32,33)(H,31,35,36)
InChIKeyDYTXZNCEGOYQHK-UHFFFAOYSA-N
MW593.11 g/mol
LogP5.21
Rot. Bonds10

About N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine (PubChem CID 172576938) has the molecular formula C28H29ClN8O3S and a molecular weight of 593.11 g/mol. Its IUPAC name is N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
PubChem CID172576938
Molecular FormulaC28H29ClN8O3S
Molecular Weight593.11 g/mol
Exact Mass592.18
IUPAC NameN-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(Cl)cc3)nc(NCCSCC3CCC(n4cnc5c(N)ncnc54)O3)c2cc1OC
InChIInChI=1S/C28H29ClN8O3S/c1-38-21-11-19-20(12-22(21)39-2)35-26(16-3-5-17(29)6-4-16)36-27(19)31-9-10-41-13-18-7-8-23(40-18)37-15-34-24-25(30)32-14-33-28(24)37/h3-6,11-12,14-15,18,23H,7-10,13H2,1-2H3,(H2,30,32,33)(H,31,35,36)
InChIKeyDYTXZNCEGOYQHK-UHFFFAOYSA-N
XLogP5.21
TPSA135.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.11
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine with MolForge

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Related Compounds

9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine
CID 142801900
(2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 172576908
1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine
CID 172576838
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
CID 155077532
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
N'-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 123204035
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea
CID 142299425
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
CID 163488341

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine (CID 172576938) is N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine is COc1cc2nc(-c3ccc(Cl)cc3)nc(NCCSCC3CCC(n4cnc5c(N)ncnc54)O3)c2cc1OC.
What is the InChIKey of N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is DYTXZNCEGOYQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O3S/c1-38-21-11-19-20(12-22(21)39-2)35-26(16-3-5-17(29)6-4-16)36-27(19)31-9-10-41-13-18-7-8-23(40-18)37-15-34-24-25(30)32-14-33-28(24)37/h3-6,11-12,14-15,18,23H,7-10,13H2,1-2H3,(H2,30,32,33)(H,31,35,36).
What are the key properties of N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine?
N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 593.11 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 172576938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).