5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine

C120H130F6N24O11S — CID 160670058

About 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine

5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine (PubChem CID 160670058) has the molecular formula C120H130F6N24O11S and a molecular weight of 2230.57 g/mol. Its IUPAC name is 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine.

Molecular Properties

• Compound Name: 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• PubChem CID: 160670058
• Molecular Formula: C120H130F6N24O11S
• Molecular Weight: 2230.57 g/mol
• Exact Mass: 2229.00
• IUPAC Name: 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• SMILES: CC1(Oc2ccc3c(c2)C(c2cc(N4CCN(C5CCS(=O)(=O)C5)CC4)ncn2)=NC3)CC1.CC1(Oc2ccc3c(c2)C(c2cc(N4CCOC(C(F)(F)F)C4)ncn2)=NC3)CC1.CC1(Oc2ccc3c(c2)C(c2cc(N4CCOC(COc5ccccc5)C4)ncn2)=NC3)CC1.CC1(Oc2ccc3c(c2)C(c2cc(N4CCOC5(CCCC5)C4)ncn2)=NC3)CC1.CC1(Oc2ccc3c(c2)C(c2cc(N4Cc5nnc(C(F)(F)F)n5C(C)(C)C4)ncn2)=NC3)CC1
• InChI: InChI=1S/C27H28N4O3.C24H24F3N7O.C24H29N5O3S.C24H28N4O2.C21H21F3N4O2/c1-27(9-10-27)34-21-8-7-19-15-28-26(23(19)13-21)24-14-25(30-18-29-24)31-11-12-32-22(16-31)17-33-20-5-3-2-4-6-20;1-22(2)12-33(11-19-31-32-21(34(19)22)24(25,26)27)18-9-17(29-13-30-18)20-16-8-15(35-23(3)6-7-23)5-4-14(16)10-28-20;1-24(5-6-24)32-19-3-2-17-14-25-23(20(17)12-19)21-13-22(27-16-26-21)29-9-7-28(8-10-29)18-4-11-33(30,31)15-18;1-23(8-9-23)30-18-5-4-17-14-25-22(19(17)12-18)20-13-21(27-16-26-20)28-10-11-29-24(15-28)6-2-3-7-24;1-20(4-5-20)30-14-3-2-13-10-25-19(15(13)8-14)16-9-18(27-12-26-16)28-6-7-29-17(11-28)21(22,23)24/h2-8,13-14,18,22H,9-12,15-17H2,1H3;4-5,8-9,13H,6-7,10-12H2,1-3H3;2-3,12-13,16,18H,4-11,14-15H2,1H3;4-5,12-13,16H,2-3,6-11,14-15H2,1H3;2-3,8-9,12,17H,4-7,10-11H2,1H3
• InChIKey: RMUUFUJHXYWQSC-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 358.06 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2230.57
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine?

The IUPAC name of 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine (CID 160670058) is 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine.

What is the SMILES notation for 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine?

The canonical SMILES for 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine is CC1(Oc2ccc3c(c2)C(c2cc(N4CCN(C5CCS(=O)(=O)C5)CC4)ncn2)=NC3)CC1.CC1(Oc2ccc3c(c2)C(c2cc(N4CCOC(C(F)(F)F)C4)ncn2)=NC3)CC1.CC1(Oc2ccc3c(c2)C(c2cc(N4CCOC(COc5ccccc5)C4)ncn2)=NC3)CC1.CC1(Oc2ccc3c(c2)C(c2cc(N4CCOC5(CCCC5)C4)ncn2)=NC3)CC1.CC1(Oc2ccc3c(c2)C(c2cc(N4Cc5nnc(C(F)(F)F)n5C(C)(C)C4)ncn2)=NC3)CC1.

What is the InChIKey of 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine?

The InChIKey is RMUUFUJHXYWQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3.C24H24F3N7O.C24H29N5O3S.C24H28N4O2.C21H21F3N4O2/c1-27(9-10-27)34-21-8-7-19-15-28-26(23(19)13-21)24-14-25(30-18-29-24)31-11-12-32-22(16-31)17-33-20-5-3-2-4-6-20;1-22(2)12-33(11-19-31-32-21(34(19)22)24(25,26)27)18-9-17(29-13-30-18)20-16-8-15(35-23(3)6-7-23)5-4-14(16)10-28-20;1-24(5-6-24)32-19-3-2-17-14-25-23(20(17)12-19)21-13-22(27-16-26-21)29-9-7-28(8-10-29)18-4-11-33(30,31)15-18;1-23(8-9-23)30-18-5-4-17-14-25-22(19(17)12-18)20-13-21(27-16-26-20)28-10-11-29-24(15-28)6-2-3-7-24;1-20(4-5-20)30-14-3-2-13-10-25-19(15(13)8-14)16-9-18(27-12-26-16)28-6-7-29-17(11-28)21(22,23)24/h2-8,13-14,18,22H,9-12,15-17H2,1H3;4-5,8-9,13H,6-7,10-12H2,1-3H3;2-3,12-13,16,18H,4-11,14-15H2,1H3;4-5,12-13,16H,2-3,6-11,14-15H2,1H3;2-3,8-9,12,17H,4-7,10-11H2,1H3.

What are the key properties of 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine?

5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine has a molecular weight of 2230.57 g/mol, XLogP of 17.67, 24 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine;9-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine;3-[4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine is sourced from PubChem (CID 160670058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).