tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine

C127H187ClN20O16S3 — CID 157449439

IUPACtert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.COc1ccc(Cc2ccnc(CCC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OCCCN1CCCC1.COc1ccc(Cc2ccnc(CCC3CCNCC3)n2)cc1OCCCN1CCCC1.COc1ccc(Cc2ccnc(S(C)(=O)=O)n2)cc1OCCCN1CCCC1.COc1ccc(Cc2ccnc(SC)n2)cc1OCCCN1CCCC1.COc1ccc(N)cc1OCCCN1CCCC1.CSc1nccc(Cl)n1
InChIInChI=1S/C31H46N4O4.C26H38N4O2.C20H27N3O4S.C20H27N3O2S.C14H22N2O2.C11H22N2O2.C5H5ClN2S/c1-31(2,3)39-30(36)35-19-13-24(14-20-35)9-11-29-32-15-12-26(33-29)22-25-8-10-27(37-4)28(23-25)38-21-7-18-34-16-5-6-17-34;1-31-24-7-5-22(20-25(24)32-18-4-17-30-15-2-3-16-30)19-23-11-14-28-26(29-23)8-6-21-9-12-27-13-10-21;1-26-18-7-6-16(14-17-8-9-21-20(22-17)28(2,24)25)15-19(18)27-13-5-12-23-10-3-4-11-23;1-24-18-7-6-16(14-17-8-9-21-20(22-17)26-2)15-19(18)25-13-5-12-23-10-3-4-11-23;1-17-13-6-5-12(15)11-14(13)18-10-4-9-16-7-2-3-8-16;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-9-5-7-3-2-4(6)8-5/h8,10,12,15,23-24H,5-7,9,11,13-14,16-22H2,1-4H3;5,7,11,14,20-21,27H,2-4,6,8-10,12-13,15-19H2,1H3;6-9,15H,3-5,10-14H2,1-2H3;6-9,15H,3-5,10-14H2,1-2H3;5-6,11H,2-4,7-10,15H2,1H3;9H,4-8,12H2,1-3H3;2-3H,1H3
InChIKeyBSPXTHYXQNOMBS-UHFFFAOYSA-N
MW2381.67 g/mol
LogP20.99
Rot. Bonds48

About tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine

tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine (PubChem CID 157449439) has the molecular formula C127H187ClN20O16S3 and a molecular weight of 2381.67 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine
PubChem CID157449439
Molecular FormulaC127H187ClN20O16S3
Molecular Weight2381.67 g/mol
Exact Mass2379.33
IUPAC Nametert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.COc1ccc(Cc2ccnc(CCC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OCCCN1CCCC1.COc1ccc(Cc2ccnc(CCC3CCNCC3)n2)cc1OCCCN1CCCC1.COc1ccc(Cc2ccnc(S(C)(=O)=O)n2)cc1OCCCN1CCCC1.COc1ccc(Cc2ccnc(SC)n2)cc1OCCCN1CCCC1.COc1ccc(N)cc1OCCCN1CCCC1.CSc1nccc(Cl)n1
InChIInChI=1S/C31H46N4O4.C26H38N4O2.C20H27N3O4S.C20H27N3O2S.C14H22N2O2.C11H22N2O2.C5H5ClN2S/c1-31(2,3)39-30(36)35-19-13-24(14-20-35)9-11-29-32-15-12-26(33-29)22-25-8-10-27(37-4)28(23-25)38-21-7-18-34-16-5-6-17-34;1-31-24-7-5-22(20-25(24)32-18-4-17-30-15-2-3-16-30)19-23-11-14-28-26(29-23)8-6-21-9-12-27-13-10-21;1-26-18-7-6-16(14-17-8-9-21-20(22-17)28(2,24)25)15-19(18)27-13-5-12-23-10-3-4-11-23;1-24-18-7-6-16(14-17-8-9-21-20(22-17)26-2)15-19(18)25-13-5-12-23-10-3-4-11-23;1-17-13-6-5-12(15)11-14(13)18-10-4-9-16-7-2-3-8-16;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-9-5-7-3-2-4(6)8-5/h8,10,12,15,23-24H,5-7,9,11,13-14,16-22H2,1-4H3;5,7,11,14,20-21,27H,2-4,6,8-10,12-13,15-19H2,1H3;6-9,15H,3-5,10-14H2,1-2H3;6-9,15H,3-5,10-14H2,1-2H3;5-6,11H,2-4,7-10,15H2,1H3;9H,4-8,12H2,1-3H3;2-3H,1H3
InChIKeyBSPXTHYXQNOMBS-UHFFFAOYSA-N
XLogP20.99
TPSA394.69 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds48
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002381.67
LogP ≤ 520.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate
CID 157449443
1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
CID 147781804
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate
CID 139421073
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl 3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidine-1-carboxylate
CID 171807719
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol
CID 158404635
tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 167388806
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;N-methylpiperidin-4-amine
CID 67744598
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine?
The IUPAC name of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine (CID 157449439) is tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine.
What is the SMILES notation for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine?
The canonical SMILES for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine is CC(C)(C)OC(=O)N1CCC(CN)CC1.COc1ccc(Cc2ccnc(CCC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OCCCN1CCCC1.COc1ccc(Cc2ccnc(CCC3CCNCC3)n2)cc1OCCCN1CCCC1.COc1ccc(Cc2ccnc(S(C)(=O)=O)n2)cc1OCCCN1CCCC1.COc1ccc(Cc2ccnc(SC)n2)cc1OCCCN1CCCC1.COc1ccc(N)cc1OCCCN1CCCC1.CSc1nccc(Cl)n1.
What is the InChIKey of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine?
The InChIKey is BSPXTHYXQNOMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4.C26H38N4O2.C20H27N3O4S.C20H27N3O2S.C14H22N2O2.C11H22N2O2.C5H5ClN2S/c1-31(2,3)39-30(36)35-19-13-24(14-20-35)9-11-29-32-15-12-26(33-29)22-25-8-10-27(37-4)28(23-25)38-21-7-18-34-16-5-6-17-34;1-31-24-7-5-22(20-25(24)32-18-4-17-30-15-2-3-16-30)19-23-11-14-28-26(29-23)8-6-21-9-12-27-13-10-21;1-26-18-7-6-16(14-17-8-9-21-20(22-17)28(2,24)25)15-19(18)27-13-5-12-23-10-3-4-11-23;1-24-18-7-6-16(14-17-8-9-21-20(22-17)26-2)15-19(18)25-13-5-12-23-10-3-4-11-23;1-17-13-6-5-12(15)11-14(13)18-10-4-9-16-7-2-3-8-16;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-9-5-7-3-2-4(6)8-5/h8,10,12,15,23-24H,5-7,9,11,13-14,16-22H2,1-4H3;5,7,11,14,20-21,27H,2-4,6,8-10,12-13,15-19H2,1H3;6-9,15H,3-5,10-14H2,1-2H3;6-9,15H,3-5,10-14H2,1-2H3;5-6,11H,2-4,7-10,15H2,1H3;9H,4-8,12H2,1-3H3;2-3H,1H3.
What are the key properties of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine?
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine has a molecular weight of 2381.67 g/mol, XLogP of 20.99, 48 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine is sourced from PubChem (CID 157449439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).