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

C62H49ClF4N12O2 — CID 159352173

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

4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile (PubChem CID 159352173) has the molecular formula C62H49ClF4N12O2 and a molecular weight of 1105.60 g/mol. Its IUPAC name is 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile
• PubChem CID: 159352173
• Molecular Formula: C62H49ClF4N12O2
• Molecular Weight: 1105.60 g/mol
• Exact Mass: 1104.37
• IUPAC Name: 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1-c1ccc(C#N)cc1.N#Cc1ccc(-c2ncc(N3CCOCC3)cc2N)cc1
• InChI: InChI=1S/C31H24F2N6O.C16H16N4O.C15H9ClF2N2/c1-19-29(25-4-2-3-9-35-25)37-26-15-22(32)14-24(33)28(26)30(19)38-27-16-23(39-10-12-40-13-11-39)18-36-31(27)21-7-5-20(17-34)6-8-21;17-10-12-1-3-13(4-2-12)16-15(18)9-14(11-19-16)20-5-7-21-8-6-20;1-8-14(16)13-10(18)6-9(17)7-12(13)20-15(8)11-4-2-3-5-19-11/h2-9,14-16,18H,10-13H2,1H3,(H,37,38);1-4,9,11H,5-8,18H2;2-7H,1H3
• InChIKey: LHLQKMYVSQRSGR-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 187.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.60
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile?

The IUPAC name of 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile (CID 159352173) is 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile.

What is the SMILES notation for 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile?

The canonical SMILES for 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1-c1ccc(C#N)cc1.N#Cc1ccc(-c2ncc(N3CCOCC3)cc2N)cc1.

What is the InChIKey of 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile?

The InChIKey is LHLQKMYVSQRSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N6O.C16H16N4O.C15H9ClF2N2/c1-19-29(25-4-2-3-9-35-25)37-26-15-22(32)14-24(33)28(26)30(19)38-27-16-23(39-10-12-40-13-11-39)18-36-31(27)21-7-5-20(17-34)6-8-21;17-10-12-1-3-13(4-2-12)16-15(18)9-14(11-19-16)20-5-7-21-8-6-20;1-8-14(16)13-10(18)6-9(17)7-12(13)20-15(8)11-4-2-3-5-19-11/h2-9,14-16,18H,10-13H2,1H3,(H,37,38);1-4,9,11H,5-8,18H2;2-7H,1H3.

What are the key properties of 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile?

4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile has a molecular weight of 1105.60 g/mol, XLogP of 12.97, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-5-morpholin-4-yl-2-pyridinyl)benzonitrile;4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;4-[3-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-yl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 159352173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).