bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine

C85H99F2N31O9 — CID 159601014

IUPACbis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine
SMILESCCN(C)CC.CCOCC.CCc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cn1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCC(F)F)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN)nc4)nc3)c2n1
InChIInChI=1S/C21H21F2N7O2.C19H19N7O2.2C18H18N8O2.C5H13N.C4H10O/c1-12-27-19(24)18-20(28-12)30(21(31)29-18)11-13-5-8-17(26-9-13)32-15-7-6-14(25-10-15)3-2-4-16(22)23;1-3-13-5-6-14(9-21-13)28-15-7-4-12(8-22-15)10-26-18-16(25-19(26)27)17(20)23-11(2)24-18;2*1-10-23-16(20)15-17(24-10)26(18(27)25-15)9-11-2-5-14(22-7-11)28-13-4-3-12(6-19)21-8-13;1-4-6(3)5-2;1-3-5-4-2/h5-10,16H,2-4,11H2,1H3,(H,29,31)(H2,24,27,28);4-9H,3,10H2,1-2H3,(H,25,27)(H2,20,23,24);2*2-5,7-8H,6,9,19H2,1H3,(H,25,27)(H2,20,23,24);4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyMLMDPOWIRVHJQK-UHFFFAOYSA-N
MW1736.93 g/mol
LogP9.63
Rot. Bonds27

About bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine

bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine (PubChem CID 159601014) has the molecular formula C85H99F2N31O9 and a molecular weight of 1736.93 g/mol. Its IUPAC name is bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine.

Molecular Properties

Compound Namebis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine
PubChem CID159601014
Molecular FormulaC85H99F2N31O9
Molecular Weight1736.93 g/mol
Exact Mass1735.82
IUPAC Namebis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine
SMILESCCN(C)CC.CCOCC.CCc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cn1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCC(F)F)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN)nc4)nc3)c2n1
InChIInChI=1S/C21H21F2N7O2.C19H19N7O2.2C18H18N8O2.C5H13N.C4H10O/c1-12-27-19(24)18-20(28-12)30(21(31)29-18)11-13-5-8-17(26-9-13)32-15-7-6-14(25-10-15)3-2-4-16(22)23;1-3-13-5-6-14(9-21-13)28-15-7-4-12(8-22-15)10-26-18-16(25-19(26)27)17(20)23-11(2)24-18;2*1-10-23-16(20)15-17(24-10)26(18(27)25-15)9-11-2-5-14(22-7-11)28-13-4-3-12(6-19)21-8-13;1-4-6(3)5-2;1-3-5-4-2/h5-10,16H,2-4,11H2,1H3,(H,29,31)(H2,24,27,28);4-9H,3,10H2,1-2H3,(H,25,27)(H2,20,23,24);2*2-5,7-8H,6,9,19H2,1H3,(H,25,27)(H2,20,23,24);4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyMLMDPOWIRVHJQK-UHFFFAOYSA-N
XLogP9.63
TPSA562.91 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001736.93
LogP ≤ 59.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Analyze bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-butoxy-9-[[6-[[6-[(2,2-difluoroethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702420
6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702418
6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702421
6-amino-2-butoxy-9-[[6-[[6-[(2-methylpropylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702415
6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702416
6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702417
6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702419
6-amino-2-butoxy-9-[[6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702422
2-[[6-(5-Methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 177381379
N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylpteridin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pteridin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 88027550
N-(2-pyrrolidin-1-ylpyridin-4-yl)-6-[3-(trifluoromethyl)phenyl]-8-[4-[[5-[[6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl]amino]pyridin-2-yl]methyl]morpholin-2-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 123288601
1-[3-[5-Amino-3-[5-[4-(trifluoromethyl)pyridin-2-yl]oxypyridin-2-yl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 134264501

Frequently Asked Questions

What is the IUPAC name of bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine?
The IUPAC name of bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine (CID 159601014) is bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine.
What is the SMILES notation for bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine?
The canonical SMILES for bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine is CCN(C)CC.CCOCC.CCc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cn1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCC(F)F)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN)nc4)nc3)c2n1.
What is the InChIKey of bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine?
The InChIKey is MLMDPOWIRVHJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2.C19H19N7O2.2C18H18N8O2.C5H13N.C4H10O/c1-12-27-19(24)18-20(28-12)30(21(31)29-18)11-13-5-8-17(26-9-13)32-15-7-6-14(25-10-15)3-2-4-16(22)23;1-3-13-5-6-14(9-21-13)28-15-7-4-12(8-22-15)10-26-18-16(25-19(26)27)17(20)23-11(2)24-18;2*1-10-23-16(20)15-17(24-10)26(18(27)25-15)9-11-2-5-14(22-7-11)28-13-4-3-12(6-19)21-8-13;1-4-6(3)5-2;1-3-5-4-2/h5-10,16H,2-4,11H2,1H3,(H,29,31)(H2,24,27,28);4-9H,3,10H2,1-2H3,(H,25,27)(H2,20,23,24);2*2-5,7-8H,6,9,19H2,1H3,(H,25,27)(H2,20,23,24);4-5H2,1-3H3;3-4H2,1-2H3.
What are the key properties of bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine?
bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine has a molecular weight of 1736.93 g/mol, XLogP of 9.63, 27 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-amino-9-[[6-[[6-(aminomethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one);6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[(6-ethyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;ethoxyethane;N-ethyl-N-methylethanamine is sourced from PubChem (CID 159601014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).