5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine

C115H119FN26OS4 — CID 160604744

About 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine

5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 160604744) has the molecular formula C115H119FN26OS4 and a molecular weight of 2028.66 g/mol. Its IUPAC name is 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 160604744
• Molecular Formula: C115H119FN26OS4
• Molecular Weight: 2028.66 g/mol
• Exact Mass: 2026.89
• IUPAC Name: 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CC1C2CCC(CC2)C1Cc1cc(-c2cccs2)nc(-c2c[nH]c3ncncc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncncc23)nc(-c2cccs2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncncc23)nc2sccc12.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncncc23)nc2scnc12.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccco2)nc(-c2c[nH]c3ncncc23)n1
• InChI: InChI=1S/C24H24FN5S.C24H25N5O.C24H25N5S.C22H23N5S.C21H22N6S/c1-13-14-4-6-15(7-5-14)16(13)9-19-21(25)22(20-3-2-8-31-20)30-24(29-19)18-11-27-23-17(18)10-26-12-28-23;2*1-14-15-4-6-16(7-5-15)18(14)9-17-10-21(22-3-2-8-30-22)29-24(28-17)20-12-26-23-19(20)11-25-13-27-23;1-12-13-2-4-14(5-3-13)16(12)8-19-15-6-7-28-22(15)27-21(26-19)18-10-24-20-17(18)9-23-11-25-20;1-11-12-2-4-13(5-3-12)14(11)6-17-18-21(28-10-25-18)27-20(26-17)16-8-23-19-15(16)7-22-9-24-19/h2-3,8,10-16H,4-7,9H2,1H3,(H,26,27,28);2*2-3,8,10-16,18H,4-7,9H2,1H3,(H,25,26,27);6-7,9-14,16H,2-5,8H2,1H3,(H,23,24,25);7-14H,2-6H2,1H3,(H,22,23,24)/t;14-,15?,16?,18+;;;/m.0.../s1
• InChIKey: RESPOZYRWNEDKG-BVXVKFRXSA-N
• XLogP: 26.83
• TPSA: 362.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.66
LogP ≤ 5	26.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 160604744) is 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine is CC1C2CCC(CC2)C1Cc1cc(-c2cccs2)nc(-c2c[nH]c3ncncc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncncc23)nc(-c2cccs2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncncc23)nc2sccc12.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncncc23)nc2scnc12.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccco2)nc(-c2c[nH]c3ncncc23)n1.

What is the InChIKey of 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is RESPOZYRWNEDKG-BVXVKFRXSA-N. The full InChI is InChI=1S/C24H24FN5S.C24H25N5O.C24H25N5S.C22H23N5S.C21H22N6S/c1-13-14-4-6-15(7-5-14)16(13)9-19-21(25)22(20-3-2-8-31-20)30-24(29-19)18-11-27-23-17(18)10-26-12-28-23;2*1-14-15-4-6-16(7-5-15)18(14)9-17-10-21(22-3-2-8-30-22)29-24(28-17)20-12-26-23-19(20)11-25-13-27-23;1-12-13-2-4-14(5-3-13)16(12)8-19-15-6-7-28-22(15)27-21(26-19)18-10-24-20-17(18)9-23-11-25-20;1-11-12-2-4-13(5-3-12)14(11)6-17-18-21(28-10-25-18)27-20(26-17)16-8-23-19-15(16)7-22-9-24-19/h2-3,8,10-16H,4-7,9H2,1H3,(H,26,27,28);2*2-3,8,10-16,18H,4-7,9H2,1H3,(H,25,26,27);6-7,9-14,16H,2-5,8H2,1H3,(H,23,24,25);7-14H,2-6H2,1H3,(H,22,23,24)/t;14-,15?,16?,18+;;;/m.0.../s1.

What are the key properties of 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?

5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 2028.66 g/mol, XLogP of 26.83, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;5-[4-(furan-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine;7-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,3]thiazolo[5,4-d]pyrimidine;4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[2,3-d]pyrimidine;5-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-thiophen-2-ylpyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 160604744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).