2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine

C116H115Cl4F4N29O2S2 — CID 158066048

About 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine

2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine (PubChem CID 158066048) has the molecular formula C116H115Cl4F4N29O2S2 and a molecular weight of 2229.33 g/mol. Its IUPAC name is 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine
• PubChem CID: 158066048
• Molecular Formula: C116H115Cl4F4N29O2S2
• Molecular Weight: 2229.33 g/mol
• Exact Mass: 2225.79
• IUPAC Name: 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccn(C)c2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)nc23)nc(-c2ccco2)c1F.C[C@@H]1C2CCC(CC2)[C@H]1Cc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cccs2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc2sccc12
• InChI: InChI=1S/C24H25ClFN7.C24H23ClFN5S.C24H24ClN5O.C23H22F2N6O.C21H21ClN6S/c1-12-13-3-5-14(6-4-13)19(12)30-23-18(26)20(15-7-8-33(2)11-15)31-22(32-23)16-9-27-24-21(16)29-17(25)10-28-24;1-12-13-4-6-14(7-5-13)15(12)9-17-20(26)22(18-3-2-8-32-18)31-23(29-17)16-10-27-24-21(16)30-19(25)11-28-24;1-13-14-4-6-15(7-5-14)17(13)9-16-10-19(20-3-2-8-31-20)29-23(28-16)18-11-26-24-22(18)30-21(25)12-27-24;1-11-12-4-6-13(7-5-12)18(11)29-22-17(25)20(15-3-2-8-32-15)30-21(31-22)14-9-26-23-19(14)28-16(24)10-27-23;1-10-11-2-4-12(5-3-11)16(10)26-18-13-6-7-29-21(13)28-19(27-18)14-8-23-20-17(14)25-15(22)9-24-20/h7-14,19H,3-6H2,1-2H3,(H,27,28)(H,30,31,32);2-3,8,10-15H,4-7,9H2,1H3,(H,27,28);2-3,8,10-15,17H,4-7,9H2,1H3,(H,26,27);2-3,8-13,18H,4-7H2,1H3,(H,26,27)(H,29,30,31);6-12,16H,2-5H2,1H3,(H,23,24)(H,26,27,28)/t;12-,13?,14?,15+;13-,14?,15?,17+;;10-,11?,12?,16+/m.01.0/s1
• InChIKey: FLFVJILGWWHKHA-REIFRCNXSA-N
• XLogP: 28.65
• TPSA: 404.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.33
LogP ≤ 5	28.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?

The IUPAC name of 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine (CID 158066048) is 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine.

What is the SMILES notation for 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?

The canonical SMILES for 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccn(C)c2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)nc23)nc(-c2ccco2)c1F.C[C@@H]1C2CCC(CC2)[C@H]1Cc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cccs2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc2sccc12.

What is the InChIKey of 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?

The InChIKey is FLFVJILGWWHKHA-REIFRCNXSA-N. The full InChI is InChI=1S/C24H25ClFN7.C24H23ClFN5S.C24H24ClN5O.C23H22F2N6O.C21H21ClN6S/c1-12-13-3-5-14(6-4-13)19(12)30-23-18(26)20(15-7-8-33(2)11-15)31-22(32-23)16-9-27-24-21(16)29-17(25)10-28-24;1-12-13-4-6-14(7-5-13)15(12)9-17-20(26)22(18-3-2-8-32-18)31-23(29-17)16-10-27-24-21(16)30-19(25)11-28-24;1-13-14-4-6-15(7-5-14)17(13)9-16-10-19(20-3-2-8-31-20)29-23(28-16)18-11-26-24-22(18)30-21(25)12-27-24;1-11-12-4-6-13(7-5-12)18(11)29-22-17(25)20(15-3-2-8-32-15)30-21(31-22)14-9-26-23-19(14)28-16(24)10-27-23;1-10-11-2-4-12(5-3-11)16(10)26-18-13-6-7-29-21(13)28-19(27-18)14-8-23-20-17(14)25-15(22)9-24-20/h7-14,19H,3-6H2,1-2H3,(H,27,28)(H,30,31,32);2-3,8,10-15H,4-7,9H2,1H3,(H,27,28);2-3,8,10-15,17H,4-7,9H2,1H3,(H,26,27);2-3,8-13,18H,4-7H2,1H3,(H,26,27)(H,29,30,31);6-12,16H,2-5H2,1H3,(H,23,24)(H,26,27,28)/t;12-,13?,14?,15+;13-,14?,15?,17+;;10-,11?,12?,16+/m.01.0/s1.

What are the key properties of 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine?

2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine has a molecular weight of 2229.33 g/mol, XLogP of 28.65, 19 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;5-fluoro-2-(2-fluoro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine is sourced from PubChem (CID 158066048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).