N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
C64H64F2N18 — CID 154939197
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4nn(CN(C)CCNc5cc(F)cc(-c6cncc7[nH]c(-c8n[nH]c9ccc(-c%10cncc(CN%11CCCC%11)c%10)cc89)nc67)c5)c5ccc(-c6cncc(CN(C)C)c6)cc45)nc23)c1
InChIInChI=1S/C64H64F2N18/c1-80(2)16-12-71-49-22-43(20-47(65)26-49)54-33-70-35-57-60(54)76-64(74-57)62-52-25-42(45-18-39(28-67-30-45)36-81(3)4)9-11-58(52)84(79-62)38-82(5)17-13-72-50-23-44(21-48(66)27-50)53-32-69-34-56-59(53)75-63(73-56)61-51-24-41(8-10-55(51)77-78-61)46-19-40(29-68-31-46)37-83-14-6-7-15-83/h8-11,18-35,71-72H,6-7,12-17,36-38H2,1-5H3,(H,73,75)(H,74,76)(H,77,78)
InChIKeyCTKVOYFTOUHEKF-UHFFFAOYSA-N
MW1123.34 g/mol
LogP11.16
Rot. Bonds20
About N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 154939197) has the molecular formula C64H64F2N18 and a molecular weight of 1123.34 g/mol. Its IUPAC name is N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
Molecular Properties
| Compound Name | N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine |
|---|---|
| PubChem CID | 154939197 |
| Molecular Formula | C64H64F2N18 |
| Molecular Weight | 1123.34 g/mol |
| Exact Mass | 1122.55 |
| IUPAC Name | N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine |
| SMILES | CN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4nn(CN(C)CCNc5cc(F)cc(-c6cncc7[nH]c(-c8n[nH]c9ccc(-c%10cncc(CN%11CCCC%11)c%10)cc89)nc67)c5)c5ccc(-c6cncc(CN(C)C)c6)cc45)nc23)c1 |
| InChI | InChI=1S/C64H64F2N18/c1-80(2)16-12-71-49-22-43(20-47(65)26-49)54-33-70-35-57-60(54)76-64(74-57)62-52-25-42(45-18-39(28-67-30-45)36-81(3)4)9-11-58(52)84(79-62)38-82(5)17-13-72-50-23-44(21-48(66)27-50)53-32-69-34-56-59(53)75-63(73-56)61-51-24-41(8-10-55(51)77-78-61)46-19-40(29-68-31-46)37-83-14-6-7-15-83/h8-11,18-35,71-72H,6-7,12-17,36-38H2,1-5H3,(H,73,75)(H,74,76)(H,77,78) |
| InChIKey | CTKVOYFTOUHEKF-UHFFFAOYSA-N |
| XLogP | 11.16 |
| TPSA | 192.44 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 84 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1123.34 |
| LogP ≤ 5 | 11.16 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 154939197) is N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4nn(CN(C)CCNc5cc(F)cc(-c6cncc7[nH]c(-c8n[nH]c9ccc(-c%10cncc(CN%11CCCC%11)c%10)cc89)nc67)c5)c5ccc(-c6cncc(CN(C)C)c6)cc45)nc23)c1.
What is the InChIKey of N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is CTKVOYFTOUHEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64F2N18/c1-80(2)16-12-71-49-22-43(20-47(65)26-49)54-33-70-35-57-60(54)76-64(74-57)62-52-25-42(45-18-39(28-67-30-45)36-81(3)4)9-11-58(52)84(79-62)38-82(5)17-13-72-50-23-44(21-48(66)27-50)53-32-69-34-56-59(53)75-63(73-56)61-51-24-41(8-10-55(51)77-78-61)46-19-40(29-68-31-46)37-83-14-6-7-15-83/h8-11,18-35,71-72H,6-7,12-17,36-38H2,1-5H3,(H,73,75)(H,74,76)(H,77,78).
What are the key properties of N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 1123.34 g/mol, XLogP of 11.16, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-[[2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]methyl]indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 154939197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154939197 — identifiers, structure, computed properties (public domain)
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