bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane

C91H94N28O6S — CID 157299605

IUPACbis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane
SMILESC.C.C.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1N1C(Cn2cnc3c(N)ncnc32)=Nc2cccc(CO)c2C1O.Cc1ccccc1N1C(Cn2cnc3c(N)ncnc32)=Nc2cccc(CO)c2C1O.S
InChIInChI=1S/2C22H21N7O2.2C22H19N7O.3CH4.H2S/c2*1-13-5-2-3-8-16(13)29-17(9-28-12-26-19-20(23)24-11-25-21(19)28)27-15-7-4-6-14(10-30)18(15)22(29)31;2*1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28;;;;/h2*2-8,11-12,22,30-31H,9-10H2,1H3,(H2,23,24,25);2*3-9,11-12H,10H2,1-2H3,(H2,23,24,25);3*1H4;1H2
InChIKeyBBTAOSWJINTRBB-UHFFFAOYSA-N
MW1708.01 g/mol
LogP12.47
Rot. Bonds14

About bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane

bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane (PubChem CID 157299605) has the molecular formula C91H94N28O6S and a molecular weight of 1708.01 g/mol. Its IUPAC name is bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane.

Molecular Properties

Compound Namebis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane
PubChem CID157299605
Molecular FormulaC91H94N28O6S
Molecular Weight1708.01 g/mol
Exact Mass1706.76
IUPAC Namebis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane
SMILESC.C.C.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1N1C(Cn2cnc3c(N)ncnc32)=Nc2cccc(CO)c2C1O.Cc1ccccc1N1C(Cn2cnc3c(N)ncnc32)=Nc2cccc(CO)c2C1O.S
InChIInChI=1S/2C22H21N7O2.2C22H19N7O.3CH4.H2S/c2*1-13-5-2-3-8-16(13)29-17(9-28-12-26-19-20(23)24-11-25-21(19)28)27-15-7-4-6-14(10-30)18(15)22(29)31;2*1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28;;;;/h2*2-8,11-12,22,30-31H,9-10H2,1H3,(H2,23,24,25);2*3-9,11-12H,10H2,1-2H3,(H2,23,24,25);3*1H4;1H2
InChIKeyBBTAOSWJINTRBB-UHFFFAOYSA-N
XLogP12.47
TPSA460.38 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds14
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001708.01
LogP ≤ 512.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Analyze bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane with MolForge

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Related Compounds

2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10181189
2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 70666942
2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 102343109
9-[[5-methyl-3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]methyl]purin-6-amine
CID 70922553
2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 145494611
2-amino-6-methylbenzoic acid;2-amino-6-methyl-N-(2-phenylmethoxyphenyl)benzamide;2-[(6-aminopurin-9-yl)methyl]-3-(2-hydroxyphenyl)-5-methylquinazolin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one;2-(chloromethyl)-5-methyl-3-(2-phenylmethoxyphenyl)quinazolin-4-one
CID 158171724
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one
CID 90384111
2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10221995
3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 160664819
5-methyl-3-(2-methylphenyl)-2-propylquinazolin-4-one;5-(4-methyl-1,3-oxazol-2-yl)pyrimidine-4,6-diamine
CID 144810797
methyl 2-[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]acetate
CID 139035369
2-[(4-amino-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 58158205

Frequently Asked Questions

What is the IUPAC name of bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane?
The IUPAC name of bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane (CID 157299605) is bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane.
What is the SMILES notation for bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane?
The canonical SMILES for bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane is C.C.C.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1N1C(Cn2cnc3c(N)ncnc32)=Nc2cccc(CO)c2C1O.Cc1ccccc1N1C(Cn2cnc3c(N)ncnc32)=Nc2cccc(CO)c2C1O.S.
What is the InChIKey of bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane?
The InChIKey is BBTAOSWJINTRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21N7O2.2C22H19N7O.3CH4.H2S/c2*1-13-5-2-3-8-16(13)29-17(9-28-12-26-19-20(23)24-11-25-21(19)28)27-15-7-4-6-14(10-30)18(15)22(29)31;2*1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28;;;;/h2*2-8,11-12,22,30-31H,9-10H2,1H3,(H2,23,24,25);2*3-9,11-12H,10H2,1-2H3,(H2,23,24,25);3*1H4;1H2.
What are the key properties of bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane?
bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane has a molecular weight of 1708.01 g/mol, XLogP of 12.47, 14 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane is sourced from PubChem (CID 157299605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).