1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C143H174N42O6S6 — CID 158029281

About 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 158029281) has the molecular formula C143H174N42O6S6 and a molecular weight of 2769.65 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 158029281
• Molecular Formula: C143H174N42O6S6
• Molecular Weight: 2769.65 g/mol
• Exact Mass: 2767.29
• IUPAC Name: 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CC(C)N1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.CCC(=O)Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCN(C)CC3)n2)cc1.CN1CCCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.Cc1cc(Nc2cc(NCCN3CCCC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.O=C(Cc1ccc(Sc2nc(NCCN3CCCCC3)cc(Nc3ccn[nH]3)n2)cc1)C1CC1.O=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCNCC3)n2)cc1)C1CC1
• InChI: InChI=1S/3C25H31N7OS.C24H29N7OS.C22H25N7OS.C22H27N7OS/c1-17(2)31-11-13-32(14-12-31)24-16-23(27-22-9-10-26-30-22)28-25(29-24)34-20-7-3-18(4-8-20)15-21(33)19-5-6-19;1-17-14-24(31-30-17)27-23-16-22(26-10-13-32-11-2-3-12-32)28-25(29-23)34-20-8-4-18(5-9-20)15-21(33)19-6-7-19;33-21(19-6-7-19)16-18-4-8-20(9-5-18)34-25-29-23(26-12-15-32-13-2-1-3-14-32)17-24(30-25)28-22-10-11-27-31-22;1-30-11-2-12-31(14-13-30)23-16-22(26-21-9-10-25-29-21)27-24(28-23)33-19-7-3-17(4-8-19)15-20(32)18-5-6-18;30-18(16-3-4-16)13-15-1-5-17(6-2-15)31-22-26-20(25-19-7-8-24-28-19)14-21(27-22)29-11-9-23-10-12-29;1-3-17(30)14-16-4-6-18(7-5-16)31-22-25-20(24-19-8-9-23-27-19)15-21(26-22)29-12-10-28(2)11-13-29/h3-4,7-10,16-17,19H,5-6,11-15H2,1-2H3,(H2,26,27,28,29,30);4-5,8-9,14,16,19H,2-3,6-7,10-13,15H2,1H3,(H3,26,27,28,29,30,31);4-5,8-11,17,19H,1-3,6-7,12-16H2,(H3,26,27,28,29,30,31);3-4,7-10,16,18H,2,5-6,11-15H2,1H3,(H2,25,26,27,28,29);1-2,5-8,14,16,23H,3-4,9-13H2,(H2,24,25,26,27,28);4-9,15H,3,10-14H2,1-2H3,(H2,23,24,25,26,27)
• InChIKey: FGZHNEFVARAIEF-UHFFFAOYSA-N
• XLogP: 23.24
• TPSA: 566.61 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 48
• Rotatable Bonds: 55
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2769.65
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 158029281) is 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CC(C)N1CCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.CCC(=O)Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCN(C)CC3)n2)cc1.CN1CCCN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)CC1.Cc1cc(Nc2cc(NCCN3CCCC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.O=C(Cc1ccc(Sc2nc(NCCN3CCCCC3)cc(Nc3ccn[nH]3)n2)cc1)C1CC1.O=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCNCC3)n2)cc1)C1CC1.

What is the InChIKey of 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is FGZHNEFVARAIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H31N7OS.C24H29N7OS.C22H25N7OS.C22H27N7OS/c1-17(2)31-11-13-32(14-12-31)24-16-23(27-22-9-10-26-30-22)28-25(29-24)34-20-7-3-18(4-8-20)15-21(33)19-5-6-19;1-17-14-24(31-30-17)27-23-16-22(26-10-13-32-11-2-3-12-32)28-25(29-23)34-20-8-4-18(5-9-20)15-21(33)19-6-7-19;33-21(19-6-7-19)16-18-4-8-20(9-5-18)34-25-29-23(26-12-15-32-13-2-1-3-14-32)17-24(30-25)28-22-10-11-27-31-22;1-30-11-2-12-31(14-13-30)23-16-22(26-21-9-10-25-29-21)27-24(28-23)33-19-7-3-17(4-8-19)15-20(32)18-5-6-18;30-18(16-3-4-16)13-15-1-5-17(6-2-15)31-22-26-20(25-19-7-8-24-28-19)14-21(27-22)29-11-9-23-10-12-29;1-3-17(30)14-16-4-6-18(7-5-16)31-22-25-20(24-19-8-9-23-27-19)15-21(26-22)29-12-10-28(2)11-13-29/h3-4,7-10,16-17,19H,5-6,11-15H2,1-2H3,(H2,26,27,28,29,30);4-5,8-9,14,16,19H,2-3,6-7,10-13,15H2,1H3,(H3,26,27,28,29,30,31);4-5,8-11,17,19H,1-3,6-7,12-16H2,(H3,26,27,28,29,30,31);3-4,7-10,16,18H,2,5-6,11-15H2,1H3,(H2,25,26,27,28,29);1-2,5-8,14,16,23H,3-4,9-13H2,(H2,24,25,26,27,28);4-9,15H,3,10-14H2,1-2H3,(H2,23,24,25,26,27).

What are the key properties of 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 2769.65 g/mol, XLogP of 23.24, 55 rotatable bonds, 15 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[4-(4-methyl-1,4-diazepan-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(2-piperidin-1-ylethylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-propan-2-ylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 158029281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).