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

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 NameN-[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 CID154939197
Molecular FormulaC64H64F2N18
Molecular Weight1123.34 g/mol
Exact Mass1122.55
IUPAC NameN-[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
XLogP11.16
TPSA192.44 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.34
LogP ≤ 511.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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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).