6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine

C57H43FN14 — CID 170020635

IUPAC6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine
SMILESCc1cc(Nc2ccc3[nH]c(-c4ccc(Nc5ccnc6ccc(N7CCC7)cc56)nc4)nc3c2)cc(-c2cc(Nc3ccc4nc(-c5ccc(Nc6ccnc7ccc(F)cc67)cc5)[nH]c4c3)ccn2)n1
InChIInChI=1S/C57H43FN14/c1-33-25-41(65-39-10-14-50-53(29-39)71-57(69-50)35-5-16-55(62-32-35)67-48-19-22-60-46-15-11-42(31-44(46)48)72-23-2-24-72)30-54(63-33)51-27-40(17-20-61-51)64-38-9-13-49-52(28-38)70-56(68-49)34-3-7-37(8-4-34)66-47-18-21-59-45-12-6-36(58)26-43(45)47/h3-22,25-32H,2,23-24H2,1H3,(H,59,66)(H,61,64)(H,63,65)(H,68,70)(H,69,71)(H,60,62,67)
InChIKeyBZHRJEMRGGCBFK-UHFFFAOYSA-N
MW943.07 g/mol
LogP13.35
Rot. Bonds12

About 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine

6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine (PubChem CID 170020635) has the molecular formula C57H43FN14 and a molecular weight of 943.07 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine
PubChem CID170020635
Molecular FormulaC57H43FN14
Molecular Weight943.07 g/mol
Exact Mass942.38
IUPAC Name6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine
SMILESCc1cc(Nc2ccc3[nH]c(-c4ccc(Nc5ccnc6ccc(N7CCC7)cc56)nc4)nc3c2)cc(-c2cc(Nc3ccc4nc(-c5ccc(Nc6ccnc7ccc(F)cc67)cc5)[nH]c4c3)ccn2)n1
InChIInChI=1S/C57H43FN14/c1-33-25-41(65-39-10-14-50-53(29-39)71-57(69-50)35-5-16-55(62-32-35)67-48-19-22-60-46-15-11-42(31-44(46)48)72-23-2-24-72)30-54(63-33)51-27-40(17-20-61-51)64-38-9-13-49-52(28-38)70-56(68-49)34-3-7-37(8-4-34)66-47-18-21-59-45-12-6-36(58)26-43(45)47/h3-22,25-32H,2,23-24H2,1H3,(H,59,66)(H,61,64)(H,63,65)(H,68,70)(H,69,71)(H,60,62,67)
InChIKeyBZHRJEMRGGCBFK-UHFFFAOYSA-N
XLogP13.35
TPSA173.17 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500943.07
LogP ≤ 513.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine?
The IUPAC name of 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine (CID 170020635) is 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine.
What is the SMILES notation for 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine?
The canonical SMILES for 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine is Cc1cc(Nc2ccc3[nH]c(-c4ccc(Nc5ccnc6ccc(N7CCC7)cc56)nc4)nc3c2)cc(-c2cc(Nc3ccc4nc(-c5ccc(Nc6ccnc7ccc(F)cc67)cc5)[nH]c4c3)ccn2)n1.
What is the InChIKey of 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine?
The InChIKey is BZHRJEMRGGCBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43FN14/c1-33-25-41(65-39-10-14-50-53(29-39)71-57(69-50)35-5-16-55(62-32-35)67-48-19-22-60-46-15-11-42(31-44(46)48)72-23-2-24-72)30-54(63-33)51-27-40(17-20-61-51)64-38-9-13-49-52(28-38)70-56(68-49)34-3-7-37(8-4-34)66-47-18-21-59-45-12-6-36(58)26-43(45)47/h3-22,25-32H,2,23-24H2,1H3,(H,59,66)(H,61,64)(H,63,65)(H,68,70)(H,69,71)(H,60,62,67).
What are the key properties of 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine?
6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine has a molecular weight of 943.07 g/mol, XLogP of 13.35, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine is sourced from PubChem (CID 170020635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).