3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide

C138H158F4N30O13S2 — CID 161129114

About 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide

3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 161129114) has the molecular formula C138H158F4N30O13S2 and a molecular weight of 2585.10 g/mol. Its IUPAC name is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide
• PubChem CID: 161129114
• Molecular Formula: C138H158F4N30O13S2
• Molecular Weight: 2585.10 g/mol
• Exact Mass: 2583.20
• IUPAC Name: 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide
• SMILES: CC(C)Oc1ccc2c(c1)C(c1cc(N3CC4CCC(C3)O4)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(F)(F)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C)C(=O)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(S(C)(=O)=O)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCOCC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCS(=O)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](F)[C@@H](F)C3)ncn1)=NC2
• InChI: InChI=1S/C21H24N4O2.C20H22F2N4O.C20H25N5O3S.C20H23N5O2.C19H20F2N4O.C19H22N4O2S.C19H22N4O2/c1-13(2)26-15-4-3-14-9-22-21(18(14)7-15)19-8-20(24-12-23-19)25-10-16-5-6-17(11-25)27-16;1-13(2)27-15-4-3-14-11-23-19(16(14)9-15)17-10-18(25-12-24-17)26-7-5-20(21,22)6-8-26;1-14(2)28-16-5-4-15-12-21-20(17(15)10-16)18-11-19(23-13-22-18)24-6-8-25(9-7-24)29(3,26)27;1-13(2)27-15-5-4-14-10-21-20(16(14)8-15)17-9-18(23-12-22-17)25-7-6-24(3)19(26)11-25;1-11(2)26-13-4-3-12-7-22-19(14(12)5-13)17-6-18(24-10-23-17)25-8-15(20)16(21)9-25;1-13(2)25-15-4-3-14-11-20-19(16(14)9-15)17-10-18(22-12-21-17)23-5-7-26(24)8-6-23;1-13(2)25-15-4-3-14-11-20-19(16(14)9-15)17-10-18(22-12-21-17)23-5-7-24-8-6-23/h3-4,7-8,12-13,16-17H,5-6,9-11H2,1-2H3;3-4,9-10,12-13H,5-8,11H2,1-2H3;4-5,10-11,13-14H,6-9,12H2,1-3H3;4-5,8-9,12-13H,6-7,10-11H2,1-3H3;3-6,10-11,15-16H,7-9H2,1-2H3;3-4,9-10,12-13H,5-8,11H2,1-2H3;3-4,9-10,12-13H,5-8,11H2,1-2H3/t;;;;15-,16-;;/m....0../s1
• InChIKey: ULYJAAGBAJRDNO-WTQFGNOWSA-N
• XLogP: 18.17
• TPSA: 447.49 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 29
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2585.10
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

The IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 161129114) is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

What is the SMILES notation for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

The canonical SMILES for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide is CC(C)Oc1ccc2c(c1)C(c1cc(N3CC4CCC(C3)O4)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(F)(F)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(C)C(=O)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(S(C)(=O)=O)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCOCC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCS(=O)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](F)[C@@H](F)C3)ncn1)=NC2.

What is the InChIKey of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

The InChIKey is ULYJAAGBAJRDNO-WTQFGNOWSA-N. The full InChI is InChI=1S/C21H24N4O2.C20H22F2N4O.C20H25N5O3S.C20H23N5O2.C19H20F2N4O.C19H22N4O2S.C19H22N4O2/c1-13(2)26-15-4-3-14-9-22-21(18(14)7-15)19-8-20(24-12-23-19)25-10-16-5-6-17(11-25)27-16;1-13(2)27-15-4-3-14-11-23-19(16(14)9-15)17-10-18(25-12-24-17)26-7-5-20(21,22)6-8-26;1-14(2)28-16-5-4-15-12-21-20(17(15)10-16)18-11-19(23-13-22-18)24-6-8-25(9-7-24)29(3,26)27;1-13(2)27-15-5-4-14-10-21-20(16(14)8-15)17-9-18(23-12-22-17)25-7-6-24(3)19(26)11-25;1-11(2)26-13-4-3-12-7-22-19(14(12)5-13)17-6-18(24-10-23-17)25-8-15(20)16(21)9-25;1-13(2)25-15-4-3-14-11-20-19(16(14)9-15)17-10-18(22-12-21-17)23-5-7-26(24)8-6-23;1-13(2)25-15-4-3-14-11-20-19(16(14)9-15)17-10-18(22-12-21-17)23-5-7-24-8-6-23/h3-4,7-8,12-13,16-17H,5-6,9-11H2,1-2H3;3-4,9-10,12-13H,5-8,11H2,1-2H3;4-5,10-11,13-14H,6-9,12H2,1-3H3;4-5,8-9,12-13H,6-7,10-11H2,1-3H3;3-6,10-11,15-16H,7-9H2,1-2H3;3-4,9-10,12-13H,5-8,11H2,1-2H3;3-4,9-10,12-13H,5-8,11H2,1-2H3/t;;;;15-,16-;;/m....0../s1.

What are the key properties of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 2585.10 g/mol, XLogP of 18.17, 29 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 161129114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).