2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine

C121H105BBr2ClF12N27O9 — CID 160881117

IUPAC2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(Cn2c(C3CC3)nc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2c(C3CC3)nc3c(Nc4ccnc(NC(C)=O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2c(C3CC3)nc3c(Oc4ccccc4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2c(C3CC3)nc3c(Oc4ccccc4)nc(Cl)nc32)cc1.Cc1cccc(C(F)(F)F)n1.Nc1ccnc(Br)c1.OB(O)C1CC1
InChIInChI=1S/C29H25F3N8O2.C28H22F3N5O2.C27H21BrF3N7O.C22H19ClN4O2.C7H6F3N.C5H5BrN2.C3H7BO2/c1-16(41)34-23-14-19(12-13-33-23)35-26-24-28(39-25(38-26)21-4-3-5-22(36-21)29(30,31)32)40(27(37-24)18-8-9-18)15-17-6-10-20(42-2)11-7-17;1-37-19-14-10-17(11-15-19)16-36-25(18-12-13-18)33-23-26(36)34-24(21-8-5-9-22(32-21)28(29,30)31)35-27(23)38-20-6-3-2-4-7-20;1-39-18-9-5-15(6-10-18)14-38-25(16-7-8-16)35-22-24(33-17-11-12-32-21(28)13-17)36-23(37-26(22)38)19-3-2-4-20(34-19)27(29,30)31;1-28-16-11-7-14(8-12-16)13-27-19(15-9-10-15)24-18-20(27)25-22(23)26-21(18)29-17-5-3-2-4-6-17;1-5-3-2-4-6(11-5)7(8,9)10;6-5-3-4(7)1-2-8-5;5-4(6)3-1-2-3/h3-7,10-14,18H,8-9,15H2,1-2H3,(H2,33,34,35,38,39,41);2-11,14-15,18H,12-13,16H2,1H3;2-6,9-13,16H,7-8,14H2,1H3,(H,32,33,36,37);2-8,11-12,15H,9-10,13H2,1H3;2-4H,1H3;1-3H,(H2,7,8);3,5-6H,1-2H2
InChIKeySNARUUOAEAQOJY-UHFFFAOYSA-N
MW2515.40 g/mol
LogP27.98
Rot. Bonds29

About 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine

2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine (PubChem CID 160881117) has the molecular formula C121H105BBr2ClF12N27O9 and a molecular weight of 2515.40 g/mol. Its IUPAC name is 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine
PubChem CID160881117
Molecular FormulaC121H105BBr2ClF12N27O9
Molecular Weight2515.40 g/mol
Exact Mass2511.65
IUPAC Name2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(Cn2c(C3CC3)nc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2c(C3CC3)nc3c(Nc4ccnc(NC(C)=O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2c(C3CC3)nc3c(Oc4ccccc4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2c(C3CC3)nc3c(Oc4ccccc4)nc(Cl)nc32)cc1.Cc1cccc(C(F)(F)F)n1.Nc1ccnc(Br)c1.OB(O)C1CC1
InChIInChI=1S/C29H25F3N8O2.C28H22F3N5O2.C27H21BrF3N7O.C22H19ClN4O2.C7H6F3N.C5H5BrN2.C3H7BO2/c1-16(41)34-23-14-19(12-13-33-23)35-26-24-28(39-25(38-26)21-4-3-5-22(36-21)29(30,31)32)40(27(37-24)18-8-9-18)15-17-6-10-20(42-2)11-7-17;1-37-19-14-10-17(11-15-19)16-36-25(18-12-13-18)33-23-26(36)34-24(21-8-5-9-22(32-21)28(29,30)31)35-27(23)38-20-6-3-2-4-7-20;1-39-18-9-5-15(6-10-18)14-38-25(16-7-8-16)35-22-24(33-17-11-12-32-21(28)13-17)36-23(37-26(22)38)19-3-2-4-20(34-19)27(29,30)31;1-28-16-11-7-14(8-12-16)13-27-19(15-9-10-15)24-18-20(27)25-22(23)26-21(18)29-17-5-3-2-4-6-17;1-5-3-2-4-6(11-5)7(8,9)10;6-5-3-4(7)1-2-8-5;5-4(6)3-1-2-3/h3-7,10-14,18H,8-9,15H2,1-2H3,(H2,33,34,35,38,39,41);2-11,14-15,18H,12-13,16H2,1H3;2-6,9-13,16H,7-8,14H2,1H3,(H,32,33,36,37);2-8,11-12,15H,9-10,13H2,1H3;2-4H,1H3;1-3H,(H2,7,8);3,5-6H,1-2H2
InChIKeySNARUUOAEAQOJY-UHFFFAOYSA-N
XLogP27.98
TPSA439.65 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002515.40
LogP ≤ 527.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine (CID 160881117) is 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine is COc1ccc(Cn2c(C3CC3)nc3c(Nc4ccnc(Br)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2c(C3CC3)nc3c(Nc4ccnc(NC(C)=O)c4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2c(C3CC3)nc3c(Oc4ccccc4)nc(-c4cccc(C(F)(F)F)n4)nc32)cc1.COc1ccc(Cn2c(C3CC3)nc3c(Oc4ccccc4)nc(Cl)nc32)cc1.Cc1cccc(C(F)(F)F)n1.Nc1ccnc(Br)c1.OB(O)C1CC1.
What is the InChIKey of 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine?
The InChIKey is SNARUUOAEAQOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N8O2.C28H22F3N5O2.C27H21BrF3N7O.C22H19ClN4O2.C7H6F3N.C5H5BrN2.C3H7BO2/c1-16(41)34-23-14-19(12-13-33-23)35-26-24-28(39-25(38-26)21-4-3-5-22(36-21)29(30,31)32)40(27(37-24)18-8-9-18)15-17-6-10-20(42-2)11-7-17;1-37-19-14-10-17(11-15-19)16-36-25(18-12-13-18)33-23-26(36)34-24(21-8-5-9-22(32-21)28(29,30)31)35-27(23)38-20-6-3-2-4-7-20;1-39-18-9-5-15(6-10-18)14-38-25(16-7-8-16)35-22-24(33-17-11-12-32-21(28)13-17)36-23(37-26(22)38)19-3-2-4-20(34-19)27(29,30)31;1-28-16-11-7-14(8-12-16)13-27-19(15-9-10-15)24-18-20(27)25-22(23)26-21(18)29-17-5-3-2-4-6-17;1-5-3-2-4-6(11-5)7(8,9)10;6-5-3-4(7)1-2-8-5;5-4(6)3-1-2-3/h3-7,10-14,18H,8-9,15H2,1-2H3,(H2,33,34,35,38,39,41);2-11,14-15,18H,12-13,16H2,1H3;2-6,9-13,16H,7-8,14H2,1H3,(H,32,33,36,37);2-8,11-12,15H,9-10,13H2,1H3;2-4H,1H3;1-3H,(H2,7,8);3,5-6H,1-2H2.
What are the key properties of 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine?
2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine has a molecular weight of 2515.40 g/mol, XLogP of 27.98, 29 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridin-4-amine;N-(2-bromo-4-pyridinyl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-amine;2-chloro-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine;cyclopropylboronic acid;8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)-2-pyridinyl]purine;N-[4-[[8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]acetamide;2-methyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 160881117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).