4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate

C52H49ClF4N12O6 — CID 159107214

IUPAC4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCOCC2)nc1N.CCOC(=O)c1cnc(N2CCOCC2)nc1Nc1c(C)c(-c2ccccn2)nc2cc(F)cc(F)c12.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C26H24F2N6O3.C15H9ClF2N2.C11H16N4O3/c1-3-37-25(35)17-14-30-26(34-8-10-36-11-9-34)33-24(17)32-23-15(2)22(19-6-4-5-7-29-19)31-20-13-16(27)12-18(28)21(20)23;1-8-14(16)13-10(18)6-9(17)7-12(13)20-15(8)11-4-2-3-5-19-11;1-2-18-10(16)8-7-13-11(14-9(8)12)15-3-5-17-6-4-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31,32,33);2-7H,1H3;7H,2-6H2,1H3,(H2,12,13,14)
InChIKeyKEAPGNOATBGXBU-UHFFFAOYSA-N
MW1049.49 g/mol
LogP9.04
Rot. Bonds10

About 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate

4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate (PubChem CID 159107214) has the molecular formula C52H49ClF4N12O6 and a molecular weight of 1049.49 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate
PubChem CID159107214
Molecular FormulaC52H49ClF4N12O6
Molecular Weight1049.49 g/mol
Exact Mass1048.35
IUPAC Name4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCOCC2)nc1N.CCOC(=O)c1cnc(N2CCOCC2)nc1Nc1c(C)c(-c2ccccn2)nc2cc(F)cc(F)c12.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C26H24F2N6O3.C15H9ClF2N2.C11H16N4O3/c1-3-37-25(35)17-14-30-26(34-8-10-36-11-9-34)33-24(17)32-23-15(2)22(19-6-4-5-7-29-19)31-20-13-16(27)12-18(28)21(20)23;1-8-14(16)13-10(18)6-9(17)7-12(13)20-15(8)11-4-2-3-5-19-11;1-2-18-10(16)8-7-13-11(14-9(8)12)15-3-5-17-6-4-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31,32,33);2-7H,1H3;7H,2-6H2,1H3,(H2,12,13,14)
InChIKeyKEAPGNOATBGXBU-UHFFFAOYSA-N
XLogP9.04
TPSA218.71 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.49
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate?
The IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate (CID 159107214) is 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate.
What is the SMILES notation for 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate?
The canonical SMILES for 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCOCC2)nc1N.CCOC(=O)c1cnc(N2CCOCC2)nc1Nc1c(C)c(-c2ccccn2)nc2cc(F)cc(F)c12.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Cl.
What is the InChIKey of 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate?
The InChIKey is KEAPGNOATBGXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O3.C15H9ClF2N2.C11H16N4O3/c1-3-37-25(35)17-14-30-26(34-8-10-36-11-9-34)33-24(17)32-23-15(2)22(19-6-4-5-7-29-19)31-20-13-16(27)12-18(28)21(20)23;1-8-14(16)13-10(18)6-9(17)7-12(13)20-15(8)11-4-2-3-5-19-11;1-2-18-10(16)8-7-13-11(14-9(8)12)15-3-5-17-6-4-15/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31,32,33);2-7H,1H3;7H,2-6H2,1H3,(H2,12,13,14).
What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate?
4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate has a molecular weight of 1049.49 g/mol, XLogP of 9.04, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;ethyl 4-amino-2-morpholin-4-ylpyrimidine-5-carboxylate;ethyl 4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-2-morpholin-4-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 159107214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).