2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine

C68H58BCl3F13N21O7 — CID 159515751

IUPAC2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine
SMILESCCc1nc(-c2cccnc2OC(F)F)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CCc1nc(Cl)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CN.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3c(Cl)nc(Cl)nc32)cc1.OB(O)c1cccnc1OC(F)F
InChIInChI=1S/C25H20F5N7O2.C19H16ClF3N6O.C17H11Cl2F3N6O.C6H6BF2NO3.CH5N/c1-3-16-18-21(35-19(32-16)15-5-4-10-31-22(15)39-23(26)27)37(24(38)34-18)11-13-6-8-14(9-7-13)20-33-17(12-36(20)2)25(28,29)30;1-3-12-14-16(27-17(20)24-12)29(18(30)26-14)8-10-4-6-11(7-5-10)15-25-13(9-28(15)2)19(21,22)23;1-27-7-10(17(20,21)22)23-13(27)9-4-2-8(3-5-9)6-28-14-11(24-16(28)29)12(18)25-15(19)26-14;8-6(9)13-5-4(7(11)12)2-1-3-10-5;1-2/h4-10,12,23H,3,11H2,1-2H3,(H,34,38);4-7,9H,3,8H2,1-2H3,(H,26,30);2-5,7H,6H2,1H3,(H,24,29);1-3,6,11-12H;2H2,1H3
InChIKeyMBEDBDWIGLWAEL-UHFFFAOYSA-N
MW1645.50 g/mol
LogP11.45
Rot. Bonds17

About 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine

2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine (PubChem CID 159515751) has the molecular formula C68H58BCl3F13N21O7 and a molecular weight of 1645.50 g/mol. Its IUPAC name is 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine.

Molecular Properties

Compound Name2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine
PubChem CID159515751
Molecular FormulaC68H58BCl3F13N21O7
Molecular Weight1645.50 g/mol
Exact Mass1643.38
IUPAC Name2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine
SMILESCCc1nc(-c2cccnc2OC(F)F)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CCc1nc(Cl)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CN.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3c(Cl)nc(Cl)nc32)cc1.OB(O)c1cccnc1OC(F)F
InChIInChI=1S/C25H20F5N7O2.C19H16ClF3N6O.C17H11Cl2F3N6O.C6H6BF2NO3.CH5N/c1-3-16-18-21(35-19(32-16)15-5-4-10-31-22(15)39-23(26)27)37(24(38)34-18)11-13-6-8-14(9-7-13)20-33-17(12-36(20)2)25(28,29)30;1-3-12-14-16(27-17(20)24-12)29(18(30)26-14)8-10-4-6-11(7-5-10)15-25-13(9-28(15)2)19(21,22)23;1-27-7-10(17(20,21)22)23-13(27)9-4-2-8(3-5-9)6-28-14-11(24-16(28)29)12(18)25-15(19)26-14;8-6(9)13-5-4(7(11)12)2-1-3-10-5;1-2/h4-10,12,23H,3,11H2,1-2H3,(H,34,38);4-7,9H,3,8H2,1-2H3,(H,26,30);2-5,7H,6H2,1H3,(H,24,29);1-3,6,11-12H;2H2,1H3
InChIKeyMBEDBDWIGLWAEL-UHFFFAOYSA-N
XLogP11.45
TPSA354.89 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms113
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.50
LogP ≤ 511.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine?
The IUPAC name of 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine (CID 159515751) is 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine.
What is the SMILES notation for 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine?
The canonical SMILES for 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine is CCc1nc(-c2cccnc2OC(F)F)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CCc1nc(Cl)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CN.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3c(Cl)nc(Cl)nc32)cc1.OB(O)c1cccnc1OC(F)F.
What is the InChIKey of 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine?
The InChIKey is MBEDBDWIGLWAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N7O2.C19H16ClF3N6O.C17H11Cl2F3N6O.C6H6BF2NO3.CH5N/c1-3-16-18-21(35-19(32-16)15-5-4-10-31-22(15)39-23(26)27)37(24(38)34-18)11-13-6-8-14(9-7-13)20-33-17(12-36(20)2)25(28,29)30;1-3-12-14-16(27-17(20)24-12)29(18(30)26-14)8-10-4-6-11(7-5-10)15-25-13(9-28(15)2)19(21,22)23;1-27-7-10(17(20,21)22)23-13(27)9-4-2-8(3-5-9)6-28-14-11(24-16(28)29)12(18)25-15(19)26-14;8-6(9)13-5-4(7(11)12)2-1-3-10-5;1-2/h4-10,12,23H,3,11H2,1-2H3,(H,34,38);4-7,9H,3,8H2,1-2H3,(H,26,30);2-5,7H,6H2,1H3,(H,24,29);1-3,6,11-12H;2H2,1H3.
What are the key properties of 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine?
2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine has a molecular weight of 1645.50 g/mol, XLogP of 11.45, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;methanamine is sourced from PubChem (CID 159515751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).