1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C89H72BrF14N23O9 — CID 165083158

IUPAC1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccc4c(c3)N=CC4)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2C(=O)N(c3ccc4nccnc4c3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C23H18F3N7O2.C23H19F3N6O2.C22H18F5N5O3.C21H17BrF3N5O2/c1-35-17-5-2-15(3-6-17)33-20-14(11-29-21(31-20)30-13-23(24,25)26)12-32(22(33)34)16-4-7-18-19(10-16)28-9-8-27-18;1-34-18-6-4-16(5-7-18)32-20-15(11-28-21(30-20)29-13-23(24,25)26)12-31(22(32)33)17-3-2-14-8-9-27-19(14)10-17;1-34-16-6-2-14(3-7-16)31-11-13-10-28-20(29-12-22(25,26)27)30-18(13)32(21(31)33)15-4-8-17(9-5-15)35-19(23)24;1-32-17-8-6-15(7-9-17)29-11-13-10-26-19(27-12-21(23,24)25)28-18(13)30(20(29)31)16-4-2-14(22)3-5-16/h2-11H,12-13H2,1H3,(H,29,30,31);2-7,9-11H,8,12-13H2,1H3,(H,28,29,30);2-10,19H,11-12H2,1H3,(H,28,29,30);2-10H,11-12H2,1H3,(H,26,27,28)
InChIKeyVLKBSMOISHBBRJ-UHFFFAOYSA-N
MW1953.58 g/mol
LogP20.52
Rot. Bonds22

About 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165083158) has the molecular formula C89H72BrF14N23O9 and a molecular weight of 1953.58 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID165083158
Molecular FormulaC89H72BrF14N23O9
Molecular Weight1953.58 g/mol
Exact Mass1951.48
IUPAC Name1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccc4c(c3)N=CC4)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2C(=O)N(c3ccc4nccnc4c3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C23H18F3N7O2.C23H19F3N6O2.C22H18F5N5O3.C21H17BrF3N5O2/c1-35-17-5-2-15(3-6-17)33-20-14(11-29-21(31-20)30-13-23(24,25)26)12-32(22(33)34)16-4-7-18-19(10-16)28-9-8-27-18;1-34-18-6-4-16(5-7-18)32-20-15(11-28-21(30-20)29-13-23(24,25)26)12-31(22(32)33)17-3-2-14-8-9-27-19(14)10-17;1-34-16-6-2-14(3-7-16)31-11-13-10-28-20(29-12-22(25,26)27)30-18(13)32(21(31)33)15-4-8-17(9-5-15)35-19(23)24;1-32-17-8-6-15(7-9-17)29-11-13-10-26-19(27-12-21(23,24)25)28-18(13)30(20(29)31)16-4-2-14(22)3-5-16/h2-11H,12-13H2,1H3,(H,29,30,31);2-7,9-11H,8,12-13H2,1H3,(H,28,29,30);2-10,19H,11-12H2,1H3,(H,28,29,30);2-10H,11-12H2,1H3,(H,26,27,28)
InChIKeyVLKBSMOISHBBRJ-UHFFFAOYSA-N
XLogP20.52
TPSA329.73 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001953.58
LogP ≤ 520.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 153630018
N-(6-bromo-3-pyridinyl)-7-(5-chloro-2-pyridinyl)-8-methyl-2-(2-morpholin-4-ylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-2-one;7-(3-chloro-2-pyridinyl)-4-N-[4-(difluoromethoxy)phenyl]-2-N-(2-ethoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine;6-(3-chloro-2-pyridinyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine;7-(3-chloro-2-pyridinyl)-2-N,2-N,6-trimethyl-4-N-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine;1-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-one
CID 157088240
1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 165047150
1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 165061852
3-imidazo[1,2-a]pyridin-6-yl-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(5-methyl-2-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(6-methyl-3-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 165081451
1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 165107478
1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[2,3-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[2,3-d]pyrimidin-2-one
CID 164999469

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165083158) is 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3ccc4c(c3)N=CC4)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2C(=O)N(c3ccc4nccnc4c3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC(F)F)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VLKBSMOISHBBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O2.C23H19F3N6O2.C22H18F5N5O3.C21H17BrF3N5O2/c1-35-17-5-2-15(3-6-17)33-20-14(11-29-21(31-20)30-13-23(24,25)26)12-32(22(33)34)16-4-7-18-19(10-16)28-9-8-27-18;1-34-18-6-4-16(5-7-18)32-20-15(11-28-21(30-20)29-13-23(24,25)26)12-31(22(32)33)17-3-2-14-8-9-27-19(14)10-17;1-34-16-6-2-14(3-7-16)31-11-13-10-28-20(29-12-22(25,26)27)30-18(13)32(21(31)33)15-4-8-17(9-5-15)35-19(23)24;1-32-17-8-6-15(7-9-17)29-11-13-10-26-19(27-12-21(23,24)25)28-18(13)30(20(29)31)16-4-2-14(22)3-5-16/h2-11H,12-13H2,1H3,(H,29,30,31);2-7,9-11H,8,12-13H2,1H3,(H,28,29,30);2-10,19H,11-12H2,1H3,(H,28,29,30);2-10H,11-12H2,1H3,(H,26,27,28).
What are the key properties of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1953.58 g/mol, XLogP of 20.52, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3H-indol-6-yl)-1-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-quinoxalin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165083158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).