8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C46H35Cl3F2N8O2 — CID 163572372

IUPAC8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cncc(-c2cnc(N3CCO[C@@H](Cc4cc(Cl)c5nc(-c6ccccn6)c(C)c(Cl)c5c4F)C3)cc2Nc2c(C)c(-c3ccccn3)nc3c(Cl)ccc(F)c23)c1
InChIInChI=1S/C46H35Cl3F2N8O2/c1-24-40(49)39-41(51)26(18-32(48)46(39)57-42(24)34-8-4-6-12-53-34)16-29-23-59(14-15-61-29)37-19-36(30(22-55-37)27-17-28(60-3)21-52-20-27)56-44-25(2)43(35-9-5-7-13-54-35)58-45-31(47)10-11-33(50)38(44)45/h4-13,17-22,29H,14-16,23H2,1-3H3,(H,55,56,58)/t29-/m0/s1
InChIKeyGAMSPDAGUDZKGX-LJAQVGFWSA-N
MW876.20 g/mol
LogP11.42
Rot. Bonds9

About 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 163572372) has the molecular formula C46H35Cl3F2N8O2 and a molecular weight of 876.20 g/mol. Its IUPAC name is 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID163572372
Molecular FormulaC46H35Cl3F2N8O2
Molecular Weight876.20 g/mol
Exact Mass874.19
IUPAC Name8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cncc(-c2cnc(N3CCO[C@@H](Cc4cc(Cl)c5nc(-c6ccccn6)c(C)c(Cl)c5c4F)C3)cc2Nc2c(C)c(-c3ccccn3)nc3c(Cl)ccc(F)c23)c1
InChIInChI=1S/C46H35Cl3F2N8O2/c1-24-40(49)39-41(51)26(18-32(48)46(39)57-42(24)34-8-4-6-12-53-34)16-29-23-59(14-15-61-29)37-19-36(30(22-55-37)27-17-28(60-3)21-52-20-27)56-44-25(2)43(35-9-5-7-13-54-35)58-45-31(47)10-11-33(50)38(44)45/h4-13,17-22,29H,14-16,23H2,1-3H3,(H,55,56,58)/t29-/m0/s1
InChIKeyGAMSPDAGUDZKGX-LJAQVGFWSA-N
XLogP11.42
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.20
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 163572372) is 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is COc1cncc(-c2cnc(N3CCO[C@@H](Cc4cc(Cl)c5nc(-c6ccccn6)c(C)c(Cl)c5c4F)C3)cc2Nc2c(C)c(-c3ccccn3)nc3c(Cl)ccc(F)c23)c1.
What is the InChIKey of 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is GAMSPDAGUDZKGX-LJAQVGFWSA-N. The full InChI is InChI=1S/C46H35Cl3F2N8O2/c1-24-40(49)39-41(51)26(18-32(48)46(39)57-42(24)34-8-4-6-12-53-34)16-29-23-59(14-15-61-29)37-19-36(30(22-55-37)27-17-28(60-3)21-52-20-27)56-44-25(2)43(35-9-5-7-13-54-35)58-45-31(47)10-11-33(50)38(44)45/h4-13,17-22,29H,14-16,23H2,1-3H3,(H,55,56,58)/t29-/m0/s1.
What are the key properties of 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 876.20 g/mol, XLogP of 11.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[2-[(2S)-2-[(4,8-dichloro-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl)methyl]morpholin-4-yl]-5-(5-methoxy-3-pyridinyl)-4-pyridinyl]-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 163572372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).