3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile

C50H43ClF2N12O2 — CID 160846434

IUPAC3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile
SMILESCc1c(-c2ccccn2)nc2cccc(F)c2c1Cl.Cc1c(-c2ccccn2)nc2cccc(F)c2c1Nc1cc(N2CCOCC2)cnc1C#N.N#Cc1ncc(N2CCOCC2)cc1N
InChIInChI=1S/C25H21FN6O.C15H10ClFN2.C10H12N4O/c1-16-24(20-6-2-3-8-28-20)30-19-7-4-5-18(26)23(19)25(16)31-21-13-17(15-29-22(21)14-27)32-9-11-33-12-10-32;1-9-14(16)13-10(17)5-4-7-11(13)19-15(9)12-6-2-3-8-18-12;11-6-10-9(12)5-8(7-13-10)14-1-3-15-4-2-14/h2-8,13,15H,9-12H2,1H3,(H,30,31);2-8H,1H3;5,7H,1-4,12H2
InChIKeySIRXPWYWUPAEEN-UHFFFAOYSA-N
MW917.43 g/mol
LogP9.36
Rot. Bonds6

About 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile

3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile (PubChem CID 160846434) has the molecular formula C50H43ClF2N12O2 and a molecular weight of 917.43 g/mol. Its IUPAC name is 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile
PubChem CID160846434
Molecular FormulaC50H43ClF2N12O2
Molecular Weight917.43 g/mol
Exact Mass916.33
IUPAC Name3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile
SMILESCc1c(-c2ccccn2)nc2cccc(F)c2c1Cl.Cc1c(-c2ccccn2)nc2cccc(F)c2c1Nc1cc(N2CCOCC2)cnc1C#N.N#Cc1ncc(N2CCOCC2)cc1N
InChIInChI=1S/C25H21FN6O.C15H10ClFN2.C10H12N4O/c1-16-24(20-6-2-3-8-28-20)30-19-7-4-5-18(26)23(19)25(16)31-21-13-17(15-29-22(21)14-27)32-9-11-33-12-10-32;1-9-14(16)13-10(17)5-4-7-11(13)19-15(9)12-6-2-3-8-18-12;11-6-10-9(12)5-8(7-13-10)14-1-3-15-4-2-14/h2-8,13,15H,9-12H2,1H3,(H,30,31);2-8H,1H3;5,7H,1-4,12H2
InChIKeySIRXPWYWUPAEEN-UHFFFAOYSA-N
XLogP9.36
TPSA187.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.43
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile?
The IUPAC name of 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile (CID 160846434) is 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile.
What is the SMILES notation for 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile?
The canonical SMILES for 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile is Cc1c(-c2ccccn2)nc2cccc(F)c2c1Cl.Cc1c(-c2ccccn2)nc2cccc(F)c2c1Nc1cc(N2CCOCC2)cnc1C#N.N#Cc1ncc(N2CCOCC2)cc1N.
What is the InChIKey of 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile?
The InChIKey is SIRXPWYWUPAEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O.C15H10ClFN2.C10H12N4O/c1-16-24(20-6-2-3-8-28-20)30-19-7-4-5-18(26)23(19)25(16)31-21-13-17(15-29-22(21)14-27)32-9-11-33-12-10-32;1-9-14(16)13-10(17)5-4-7-11(13)19-15(9)12-6-2-3-8-18-12;11-6-10-9(12)5-8(7-13-10)14-1-3-15-4-2-14/h2-8,13,15H,9-12H2,1H3,(H,30,31);2-8H,1H3;5,7H,1-4,12H2.
What are the key properties of 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile?
3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile has a molecular weight of 917.43 g/mol, XLogP of 9.36, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-morpholin-4-ylpyridine-2-carbonitrile;4-chloro-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;3-[(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylpyridine-2-carbonitrile is sourced from PubChem (CID 160846434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).