(1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C145H139N13O14 — CID 158403664

About (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158403664) has the molecular formula C145H139N13O14 and a molecular weight of 2287.78 g/mol. Its IUPAC name is (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 158403664
• Molecular Formula: C145H139N13O14
• Molecular Weight: 2287.78 g/mol
• Exact Mass: 2286.06
• IUPAC Name: (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccc(-c4cncnc4)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccc4c(cnn4C)c3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3cnc(N(C)C)nc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.COc1ncc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc3c2)c(=O)[nH]1
• InChI: InChI=1S/C39H35N3O3.C37H35N3O3.C35H36N4O3.C34H33N3O5/c1-23-18-29-19-28(25-6-8-26(9-7-25)30-20-40-22-41-21-30)10-11-31(29)36(34(23)38(24(2)43)45-39(3,4)5)32-12-13-33-35-27(15-17-44-33)14-16-42-37(32)35;1-21-17-26-18-24(25-8-11-30-27(19-25)20-39-40(30)6)7-9-28(26)34(32(21)36(22(2)41)43-37(3,4)5)29-10-12-31-33-23(14-16-42-31)13-15-38-35(29)33;1-20-16-24-17-23(25-18-37-34(38-19-25)39(6)7)8-9-26(24)31(29(20)33(21(2)40)42-35(3,4)5)27-10-11-28-30-22(13-15-41-28)12-14-36-32(27)30;1-18-15-22-16-21(25-17-36-33(40-6)37-32(25)39)7-8-23(22)29(27(18)31(19(2)38)42-34(3,4)5)24-9-10-26-28-20(12-14-41-26)11-13-35-30(24)28/h6-14,16,18-22,38H,15,17H2,1-5H3;7-13,15,17-20,36H,14,16H2,1-6H3;8-12,14,16-19,33H,13,15H2,1-7H3;7-11,13,15-17,31H,12,14H2,1-6H3,(H,36,37,39)/t38-;36-;33-;31-/m1111/s1
• InChIKey: GYKJCFILRYEOIG-XXVIEZPGSA-N
• XLogP: 30.93
• TPSA: 321.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2287.78
LogP ≤ 5	30.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158403664) is (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccc(-c4cncnc4)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3ccc4c(cnn4C)c3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(-c3cnc(N(C)C)nc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.COc1ncc(-c2ccc3c(-c4ccc5c6c(ccnc46)CCO5)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc3c2)c(=O)[nH]1.

What is the InChIKey of (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is GYKJCFILRYEOIG-XXVIEZPGSA-N. The full InChI is InChI=1S/C39H35N3O3.C37H35N3O3.C35H36N4O3.C34H33N3O5/c1-23-18-29-19-28(25-6-8-26(9-7-25)30-20-40-22-41-21-30)10-11-31(29)36(34(23)38(24(2)43)45-39(3,4)5)32-12-13-33-35-27(15-17-44-33)14-16-42-37(32)35;1-21-17-26-18-24(25-8-11-30-27(19-25)20-39-40(30)6)7-9-28(26)34(32(21)36(22(2)41)43-37(3,4)5)29-10-12-31-33-23(14-16-42-31)13-15-38-35(29)33;1-20-16-24-17-23(25-18-37-34(38-19-25)39(6)7)8-9-26(24)31(29(20)33(21(2)40)42-35(3,4)5)27-10-11-28-30-22(13-15-41-28)12-14-36-32(27)30;1-18-15-22-16-21(25-17-36-33(40-6)37-32(25)39)7-8-23(22)29(27(18)31(19(2)38)42-34(3,4)5)24-9-10-26-28-20(12-14-41-26)11-13-35-30(24)28/h6-14,16,18-22,38H,15,17H2,1-5H3;7-13,15,17-20,36H,14,16H2,1-6H3;8-12,14,16-19,33H,13,15H2,1-7H3;7-11,13,15-17,31H,12,14H2,1-6H3,(H,36,37,39)/t38-;36-;33-;31-/m1111/s1.

What are the key properties of (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2287.78 g/mol, XLogP of 30.93, 23 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;2-methoxy-5-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1H-pyrimidin-6-one;(1S)-1-[3-methyl-6-(1-methylindazol-5-yl)-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-(4-pyrimidin-5-ylphenyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158403664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).