2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine

C116H113Cl5F4N30S5 — CID 158123740

IUPAC2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2cccs2)nc(-c2c[nH]c3nccnc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccc(Cl)s2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2cccs2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cccs2)c1F.Cc1ccc(-c2nc(-c3c[nH]c4nc(Cl)cnc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2F)s1
InChIInChI=1S/C24H24ClFN6S.C23H21Cl2FN6S.2C23H22ClFN6S.C23H24N6S/c1-11-3-8-16(33-11)21-18(26)23(30-19-12(2)13-4-6-14(19)7-5-13)32-22(31-21)15-9-28-24-20(15)27-10-17(25)29-24;1-10-11-2-4-12(5-3-11)18(10)30-22-17(26)20(14-6-7-16(25)33-14)31-21(32-22)13-8-28-23-19(13)27-9-15(24)29-23;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)14-9-27-23-19(14)26-10-16(24)28-23;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;1-13-14-4-6-15(7-5-14)20(13)28-19-11-17(18-3-2-10-30-18)27-22(29-19)16-12-26-23-21(16)24-8-9-25-23/h3,8-10,12-14,19H,4-7H2,1-2H3,(H,28,29)(H,30,31,32);6-12,18H,2-5H2,1H3,(H,28,29)(H,30,31,32);2-3,8-13,18H,4-7H2,1H3,(H,27,28)(H,29,30,31);2-3,8-13,18H,4-7H2,1H3,(H,26,27)(H,29,30,31);2-3,8-15,20H,4-7H2,1H3,(H,25,26)(H,27,28,29)/t12-,13?,14?,19+;10-,11?,12?,18+;2*11-,12?,13?,18+;13-,14?,15?,20+/m00000/s1
InChIKeyFRXGOKXOWBXMRL-WLRJNCPVSA-N
MW2340.98 g/mol
LogP31.03
Rot. Bonds20

About 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine

2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine (PubChem CID 158123740) has the molecular formula C116H113Cl5F4N30S5 and a molecular weight of 2340.98 g/mol. Its IUPAC name is 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine
PubChem CID158123740
Molecular FormulaC116H113Cl5F4N30S5
Molecular Weight2340.98 g/mol
Exact Mass2336.67
IUPAC Name2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2cccs2)nc(-c2c[nH]c3nccnc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccc(Cl)s2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2cccs2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cccs2)c1F.Cc1ccc(-c2nc(-c3c[nH]c4nc(Cl)cnc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2F)s1
InChIInChI=1S/C24H24ClFN6S.C23H21Cl2FN6S.2C23H22ClFN6S.C23H24N6S/c1-11-3-8-16(33-11)21-18(26)23(30-19-12(2)13-4-6-14(19)7-5-13)32-22(31-21)15-9-28-24-20(15)27-10-17(25)29-24;1-10-11-2-4-12(5-3-11)18(10)30-22-17(26)20(14-6-7-16(25)33-14)31-21(32-22)13-8-28-23-19(13)27-9-15(24)29-23;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)14-9-27-23-19(14)26-10-16(24)28-23;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;1-13-14-4-6-15(7-5-14)20(13)28-19-11-17(18-3-2-10-30-18)27-22(29-19)16-12-26-23-21(16)24-8-9-25-23/h3,8-10,12-14,19H,4-7H2,1-2H3,(H,28,29)(H,30,31,32);6-12,18H,2-5H2,1H3,(H,28,29)(H,30,31,32);2-3,8-13,18H,4-7H2,1H3,(H,27,28)(H,29,30,31);2-3,8-13,18H,4-7H2,1H3,(H,26,27)(H,29,30,31);2-3,8-15,20H,4-7H2,1H3,(H,25,26)(H,27,28,29)/t12-,13?,14?,19+;10-,11?,12?,18+;2*11-,12?,13?,18+;13-,14?,15?,20+/m00000/s1
InChIKeyFRXGOKXOWBXMRL-WLRJNCPVSA-N
XLogP31.03
TPSA396.90 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms160
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002340.98
LogP ≤ 531.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine?
The IUPAC name of 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine (CID 158123740) is 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2cccs2)nc(-c2c[nH]c3nccnc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccc(Cl)s2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2cccs2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cccs2)c1F.Cc1ccc(-c2nc(-c3c[nH]c4nc(Cl)cnc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2F)s1.
What is the InChIKey of 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine?
The InChIKey is FRXGOKXOWBXMRL-WLRJNCPVSA-N. The full InChI is InChI=1S/C24H24ClFN6S.C23H21Cl2FN6S.2C23H22ClFN6S.C23H24N6S/c1-11-3-8-16(33-11)21-18(26)23(30-19-12(2)13-4-6-14(19)7-5-13)32-22(31-21)15-9-28-24-20(15)27-10-17(25)29-24;1-10-11-2-4-12(5-3-11)18(10)30-22-17(26)20(14-6-7-16(25)33-14)31-21(32-22)13-8-28-23-19(13)27-9-15(24)29-23;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)14-9-27-23-19(14)26-10-16(24)28-23;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;1-13-14-4-6-15(7-5-14)20(13)28-19-11-17(18-3-2-10-30-18)27-22(29-19)16-12-26-23-21(16)24-8-9-25-23/h3,8-10,12-14,19H,4-7H2,1-2H3,(H,28,29)(H,30,31,32);6-12,18H,2-5H2,1H3,(H,28,29)(H,30,31,32);2-3,8-13,18H,4-7H2,1H3,(H,27,28)(H,29,30,31);2-3,8-13,18H,4-7H2,1H3,(H,26,27)(H,29,30,31);2-3,8-15,20H,4-7H2,1H3,(H,25,26)(H,27,28,29)/t12-,13?,14?,19+;10-,11?,12?,18+;2*11-,12?,13?,18+;13-,14?,15?,20+/m00000/s1.
What are the key properties of 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine?
2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine has a molecular weight of 2340.98 g/mol, XLogP of 31.03, 20 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-thiophen-2-ylpyrimidin-4-amine;N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine is sourced from PubChem (CID 158123740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).