(7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C153H207BrN30O20 — CID 157244318

About (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157244318) has the molecular formula C153H207BrN30O20 and a molecular weight of 2866.43 g/mol. Its IUPAC name is (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 157244318
• Molecular Formula: C153H207BrN30O20
• Molecular Weight: 2866.43 g/mol
• Exact Mass: 2863.53
• IUPAC Name: (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)O)CC1.CC(C)(C)OC(=O)NCCN1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.NCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.O=C(O)/C=C/CBr
• InChI: InChI=1S/C40H53N7O5.C34H44N8O3.2C24H27N5O2.C16H28N2O4.C11H23N3O2.C4H5BrO2/c1-40(2,3)52-35(49)12-8-22-45-27-25-44(26-28-45)21-7-11-34(48)46-23-18-29(19-24-46)33-17-20-42-39-36(38(41)50)37(43-47(33)39)30-13-15-32(16-14-30)51-31-9-5-4-6-10-31;35-15-20-40-23-21-39(22-24-40)17-4-7-30(43)41-18-13-25(14-19-41)29-12-16-37-34-31(33(36)44)32(38-42(29)34)26-8-10-28(11-9-26)45-27-5-2-1-3-6-27;2*25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-16(2,3)22-15(21)7-5-9-18-12-10-17(11-13-18)8-4-6-14(19)20;1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14;5-3-1-2-4(6)7/h4-7,9-11,13-16,29,33,42H,8,12,17-28H2,1-3H3,(H2,41,50);1-11,25,29,37H,12-24,35H2,(H2,36,44);2*1-9,16,20,26-27H,10-15H2,(H2,25,30);4,6H,5,7-13H2,1-3H3,(H,19,20);12H,4-9H2,1-3H3,(H,13,15);1-2H,3H2,(H,6,7)/b11-7+;7-4+;;;6-4+;;2-1+/t33-;29-;20-;;;;/m000..../s1
• InChIKey: AVOPQZJKYRLMBA-MSJPHZIDSA-N
• XLogP: 18.90
• TPSA: 619.62 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 41
• Rotatable Bonds: 44
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2866.43
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157244318) is (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)O)CC1.CC(C)(C)OC(=O)NCCN1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.NCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.O=C(O)/C=C/CBr.

What is the InChIKey of (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AVOPQZJKYRLMBA-MSJPHZIDSA-N. The full InChI is InChI=1S/C40H53N7O5.C34H44N8O3.2C24H27N5O2.C16H28N2O4.C11H23N3O2.C4H5BrO2/c1-40(2,3)52-35(49)12-8-22-45-27-25-44(26-28-45)21-7-11-34(48)46-23-18-29(19-24-46)33-17-20-42-39-36(38(41)50)37(43-47(33)39)30-13-15-32(16-14-30)51-31-9-5-4-6-10-31;35-15-20-40-23-21-39(22-24-40)17-4-7-30(43)41-18-13-25(14-19-41)29-12-16-37-34-31(33(36)44)32(38-42(29)34)26-8-10-28(11-9-26)45-27-5-2-1-3-6-27;2*25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-16(2,3)22-15(21)7-5-9-18-12-10-17(11-13-18)8-4-6-14(19)20;1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14;5-3-1-2-4(6)7/h4-7,9-11,13-16,29,33,42H,8,12,17-28H2,1-3H3,(H2,41,50);1-11,25,29,37H,12-24,35H2,(H2,36,44);2*1-9,16,20,26-27H,10-15H2,(H2,25,30);4,6H,5,7-13H2,1-3H3,(H,19,20);12H,4-9H2,1-3H3,(H,13,15);1-2H,3H2,(H,6,7)/b11-7+;7-4+;;;6-4+;;2-1+/t33-;29-;20-;;;;/m000..../s1.

What are the key properties of (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 2866.43 g/mol, XLogP of 18.90, 44 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157244318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).