(1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one

C128H127N9O14 — CID 161018525

About (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one

(1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one (PubChem CID 161018525) has the molecular formula C128H127N9O14 and a molecular weight of 2015.47 g/mol. Its IUPAC name is (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one
• PubChem CID: 161018525
• Molecular Formula: C128H127N9O14
• Molecular Weight: 2015.47 g/mol
• Exact Mass: 2013.95
• IUPAC Name: (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)c(-c3cnc(N)nc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)c(-c3cncnc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1-c1ccc3c4c(ccnc14)CCO3)OCC2.COc1c(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc12
• InChI: InChI=1S/C34H34N4O3.C34H33N3O3.C30H29NO4.C30H31NO4/c1-18-15-26-19(2)23(22-16-37-33(35)38-17-22)7-8-24(26)30(28(18)32(20(3)39)41-34(4,5)6)25-9-10-27-29-21(12-14-40-27)11-13-36-31(25)29;1-19-15-27-20(2)24(23-16-35-18-36-17-23)7-8-25(27)31(29(19)33(21(3)38)40-34(4,5)6)26-9-10-28-30-22(12-14-39-28)11-13-37-32(26)30;1-17(32)28(35-30(2,3)4)26-22-13-16-34-29(22)20-8-6-5-7-19(20)25(26)21-9-10-23-24-18(12-15-33-23)11-14-31-27(21)24;1-17-24(29(18(2)32)35-30(3,4)5)26(20-9-7-8-10-21(20)28(17)33-6)22-11-12-23-25-19(14-16-34-23)13-15-31-27(22)25/h7-11,13,15-17,32H,12,14H2,1-6H3,(H2,35,37,38);7-11,13,15-18,33H,12,14H2,1-6H3;5-11,14,28H,12-13,15-16H2,1-4H3;7-13,15,29H,14,16H2,1-6H3/t32-;33-;28-;29-/m1111/s1
• InChIKey: TYAXFIQOKOTNJN-LOVMMUKESA-N
• XLogP: 27.72
• TPSA: 289.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.47
LogP ≤ 5	27.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one?

The IUPAC name of (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one (CID 161018525) is (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one.

What is the SMILES notation for (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one?

The canonical SMILES for (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)c(-c3cnc(N)nc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)c(-c3cncnc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c2c(c3ccccc3c1-c1ccc3c4c(ccnc14)CCO3)OCC2.COc1c(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc12.

What is the InChIKey of (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one?

The InChIKey is TYAXFIQOKOTNJN-LOVMMUKESA-N. The full InChI is InChI=1S/C34H34N4O3.C34H33N3O3.C30H29NO4.C30H31NO4/c1-18-15-26-19(2)23(22-16-37-33(35)38-17-22)7-8-24(26)30(28(18)32(20(3)39)41-34(4,5)6)25-9-10-27-29-21(12-14-40-27)11-13-36-31(25)29;1-19-15-27-20(2)24(23-16-35-18-36-17-23)7-8-25(27)31(29(19)33(21(3)38)40-34(4,5)6)26-9-10-28-30-22(12-14-39-28)11-13-37-32(26)30;1-17(32)28(35-30(2,3)4)26-22-13-16-34-29(22)20-8-6-5-7-19(20)25(26)21-9-10-23-24-18(12-15-33-23)11-14-31-27(21)24;1-17-24(29(18(2)32)35-30(3,4)5)26(20-9-7-8-10-21(20)28(17)33-6)22-11-12-23-25-19(14-16-34-23)13-15-31-27(22)25/h7-11,13,15-17,32H,12,14H2,1-6H3,(H2,35,37,38);7-11,13,15-18,33H,12,14H2,1-6H3;5-11,14,28H,12-13,15-16H2,1-4H3;7-13,15,29H,14,16H2,1-6H3/t32-;33-;28-;29-/m1111/s1.

What are the key properties of (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one?

(1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one has a molecular weight of 2015.47 g/mol, XLogP of 27.72, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[6-(2-aminopyrimidin-5-yl)-3,5-dimethyl-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-[3,5-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-6-pyrimidin-5-ylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-methoxy-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;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2,3-dihydrobenzo[g][1]benzofuran-4-yl]propan-2-one is sourced from PubChem (CID 161018525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).