9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C32H36FN5O3 — CID 68930492

About 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 68930492) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 68930492
• Molecular Formula: C32H36FN5O3
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.28
• IUPAC Name: 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: CN(C)CCN1CCn2c(c([C@H]3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Oc3ncccn3)cc2C1
• InChI: InChI=1S/C32H36FN5O3/c1-36(2)14-15-37-16-17-38-28-19-21(31(39)40)8-10-26(28)29(25-6-3-4-7-27(25)33)30(38)24-11-9-23(18-22(24)20-37)41-32-34-12-5-13-35-32/h5,8-13,18-19,25,27H,3-4,6-7,14-17,20H2,1-2H3,(H,39,40)/t25-,27-/m0/s1
• InChIKey: GWNVFWDZOIWNMP-BDYUSTAISA-N
• XLogP: 5.96
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 68930492) is 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is CN(C)CCN1CCn2c(c([C@H]3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Oc3ncccn3)cc2C1.

What is the InChIKey of 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is GWNVFWDZOIWNMP-BDYUSTAISA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-36(2)14-15-37-16-17-38-28-19-21(31(39)40)8-10-26(28)29(25-6-3-4-7-27(25)33)30(38)24-11-9-23(18-22(24)20-37)41-32-34-12-5-13-35-32/h5,8-13,18-19,25,27H,3-4,6-7,14-17,20H2,1-2H3,(H,39,40)/t25-,27-/m0/s1.

What are the key properties of 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 557.67 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 68930492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).