5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine;(3R)-1-[5-chloro-6-ethyl-2-[(6-methyl-3-pyridinyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;3-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;(3R)-1-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;7-[(5-chloro-6-ethyl-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine;[1-(5-chloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
C109H120Cl6F3N41O2S6 — CID 161057695
Data last refreshed: (MolForge compound catalog, from PubChem)
About 5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine;(3R)-1-[5-chloro-6-ethyl-2-[(6-methyl-3-pyridinyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;3-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;(3R)-1-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;7-[(5-chloro-6-ethyl-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine;[1-(5-chloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine;(3R)-1-[5-chloro-6-ethyl-2-[(6-methyl-3-pyridinyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;3-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;(3R)-1-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;7-[(5-chloro-6-ethyl-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine;[1-(5-chloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 161057695) has the molecular formula C109H120Cl6F3N41O2S6 and a molecular weight of 2498.56 g/mol. Its IUPAC name is 5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine;(3R)-1-[5-chloro-6-ethyl-2-[(6-methyl-3-pyridinyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;3-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;(3R)-1-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;7-[(5-chloro-6-ethyl-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine;[1-(5-chloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;2,2,2-trifluoroacetic acid.
Molecular Properties
| Compound Name | 5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine;(3R)-1-[5-chloro-6-ethyl-2-[(6-methyl-3-pyridinyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;3-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;(3R)-1-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;7-[(5-chloro-6-ethyl-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine;[1-(5-chloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;2,2,2-trifluoroacetic acid |
|---|---|
| PubChem CID | 161057695 |
| Molecular Formula | C109H120Cl6F3N41O2S6 |
| Molecular Weight | 2498.56 g/mol |
| Exact Mass | 2493.70 |
| IUPAC Name | 5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine;(3R)-1-[5-chloro-6-ethyl-2-[(6-methyl-3-pyridinyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;3-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;(3R)-1-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine;7-[(5-chloro-6-ethyl-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine;[1-(5-chloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;2,2,2-trifluoroacetic acid |
| SMILES | CCc1[nH]c2nc(Sc3ccc(C)nc3)nc(N3CC[C@@H](N)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cccnc3)nc(N3CC(CN)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc(C)nc3)nc(N3CC4C(N)C4C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc(C)nc3)nc(N3CC4CNC4C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc(C)nc3)nc(N3CC[C@@H](N)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCNCC3)c2c1Cl.O=C(O)C(F)(F)F |
| InChI | InChI=1S/C19H19ClN8S.2C18H20ClN7S.C18H21ClN6S.C17H20ClN7S.C17H19ClN6S.C2HF3O2/c1-2-12-15(20)14-17(25-12)26-19(27-18(14)28-7-5-21-6-8-28)29-11-9-13-16(24-10-11)23-4-3-22-13;1-3-12-15(19)14-16(23-12)24-18(27-11-5-20-9(2)21-6-11)25-17(14)26-7-10-4-22-13(10)8-26;1-3-12-14(19)13-16(23-12)24-18(27-9-4-21-8(2)22-5-9)25-17(13)26-6-10-11(7-26)15(10)20;1-3-13-15(19)14-16(22-13)23-18(26-12-5-4-10(2)21-8-12)24-17(14)25-7-6-11(20)9-25;1-3-12-14(18)13-15(22-12)23-17(26-11-6-20-9(2)21-7-11)24-16(13)25-5-4-10(19)8-25;1-2-12-14(18)13-15(21-12)22-17(25-11-4-3-5-20-7-11)23-16(13)24-8-10(6-19)9-24;3-2(4,5)1(6)7/h3-4,9-10,21H,2,5-8H2,1H3,(H,25,26,27);5-6,10,13,22H,3-4,7-8H2,1-2H3,(H,23,24,25);4-5,10-11,15H,3,6-7,20H2,1-2H3,(H,23,24,25);4-5,8,11H,3,6-7,9,20H2,1-2H3,(H,22,23,24);6-7,10H,3-5,8,19H2,1-2H3,(H,22,23,24);3-5,7,10H,2,6,8-9,19H2,1H3,(H,21,22,23);(H,6,7)/t;;;11-;10-;;/m...11../s1 |
| InChIKey | UWRSHHVUJAZTBW-WSIVWVDWSA-N |
| XLogP | 19.00 |
| TPSA | 576.09 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 167 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2498.56 |
| LogP ≤ 5 | 19.00 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 42 |
Frequently Asked Questions
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 161057695 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.