6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C56H49BrF4N12O2 — CID 123671592

IUPAC6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOC(CCCc3c(F)cc4nc(-c5ccccn5)c(C)c(Nc5cc(N6CCOCC6)ncc5Br)c4c3F)C2)ncc1-c1cncc(N)c1
InChIInChI=1S/C56H49BrF4N12O2/c1-31-53(42-10-3-5-12-64-42)70-46-22-34(58)21-41(60)50(46)55(31)68-44-24-49(66-28-38(44)33-20-35(62)27-63-26-33)73-16-19-75-36(30-73)8-7-9-37-40(59)23-47-51(52(37)61)56(32(2)54(71-47)43-11-4-6-13-65-43)69-45-25-48(67-29-39(45)57)72-14-17-74-18-15-72/h3-6,10-13,20-29,36H,7-9,14-19,30,62H2,1-2H3,(H,66,68,70)(H,67,69,71)
InChIKeyJZHWBLGOXNNCFS-UHFFFAOYSA-N
MW1077.99 g/mol
LogP11.83
Rot. Bonds13

About 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 123671592) has the molecular formula C56H49BrF4N12O2 and a molecular weight of 1077.99 g/mol. Its IUPAC name is 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID123671592
Molecular FormulaC56H49BrF4N12O2
Molecular Weight1077.99 g/mol
Exact Mass1076.32
IUPAC Name6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOC(CCCc3c(F)cc4nc(-c5ccccn5)c(C)c(Nc5cc(N6CCOCC6)ncc5Br)c4c3F)C2)ncc1-c1cncc(N)c1
InChIInChI=1S/C56H49BrF4N12O2/c1-31-53(42-10-3-5-12-64-42)70-46-22-34(58)21-41(60)50(46)55(31)68-44-24-49(66-28-38(44)33-20-35(62)27-63-26-33)73-16-19-75-36(30-73)8-7-9-37-40(59)23-47-51(52(37)61)56(32(2)54(71-47)43-11-4-6-13-65-43)69-45-25-48(67-29-39(45)57)72-14-17-74-18-15-72/h3-6,10-13,20-29,36H,7-9,14-19,30,62H2,1-2H3,(H,66,68,70)(H,67,69,71)
InChIKeyJZHWBLGOXNNCFS-UHFFFAOYSA-N
XLogP11.83
TPSA165.25 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.99
LogP ≤ 511.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9969749, Example 5-26
CID 121266090
US9969749, Example 5-30
CID 121266113
US9969749, Example 5-31
CID 130446820
US9969749, Example 5-25
CID 130446848
US9969749, Example 5-24
CID 130446859
US9969749, Example 5-19
CID 130446890
US9969749, Example 5-21
CID 130446821
US9969749, Example 5-23
CID 130446839
US9969749, Example 5-22
CID 130446906
6-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyridin-2-amine
CID 146676597
4-[4-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]pyrimidin-5-amine
CID 146676605
4-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]pyrimidin-5-amine
CID 155295577

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 123671592) is 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOC(CCCc3c(F)cc4nc(-c5ccccn5)c(C)c(Nc5cc(N6CCOCC6)ncc5Br)c4c3F)C2)ncc1-c1cncc(N)c1.
What is the InChIKey of 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is JZHWBLGOXNNCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49BrF4N12O2/c1-31-53(42-10-3-5-12-64-42)70-46-22-34(58)21-41(60)50(46)55(31)68-44-24-49(66-28-38(44)33-20-35(62)27-63-26-33)73-16-19-75-36(30-73)8-7-9-37-40(59)23-47-51(52(37)61)56(32(2)54(71-47)43-11-4-6-13-65-43)69-45-25-48(67-29-39(45)57)72-14-17-74-18-15-72/h3-6,10-13,20-29,36H,7-9,14-19,30,62H2,1-2H3,(H,66,68,70)(H,67,69,71).
What are the key properties of 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 1077.99 g/mol, XLogP of 11.83, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[5-(5-amino-3-pyridinyl)-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-pyridinyl]morpholin-2-yl]propyl]-N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 123671592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).