6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine

C44H51N12O2+ — CID 171539242

IUPAC6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine
SMILESc1cnc2c(-[n+]3cc(N4CCC[C@@H](Nc5cc(N6CCOCC6)ncn5)C4)cc4ccccc43)cc(N3CCC[C@@H](Nc4cc(N5CCOCC5)ncn4)C3)cc2c1
InChIInChI=1S/C44H51N12O2/c1-2-10-38-32(6-1)22-37(55-13-5-9-35(28-55)51-41-26-43(49-31-47-41)53-16-20-58-21-17-53)29-56(38)39-24-36(23-33-7-3-11-45-44(33)39)54-12-4-8-34(27-54)50-40-25-42(48-30-46-40)52-14-18-57-19-15-52/h1-3,6-7,10-11,22-26,29-31,34-35H,4-5,8-9,12-21,27-28H2,(H,46,48,50)(H,47,49,51)/q+1/t34-,35-/m1/s1
InChIKeyBYIHGZYASDXKBT-VSJLXWSYSA-N
MW779.97 g/mol
LogP5.08
Rot. Bonds9

About 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine

6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine (PubChem CID 171539242) has the molecular formula C44H51N12O2+ and a molecular weight of 779.97 g/mol. Its IUPAC name is 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine
PubChem CID171539242
Molecular FormulaC44H51N12O2+
Molecular Weight779.97 g/mol
Exact Mass779.43
IUPAC Name6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine
SMILESc1cnc2c(-[n+]3cc(N4CCC[C@@H](Nc5cc(N6CCOCC6)ncn5)C4)cc4ccccc43)cc(N3CCC[C@@H](Nc4cc(N5CCOCC5)ncn4)C3)cc2c1
InChIInChI=1S/C44H51N12O2/c1-2-10-38-32(6-1)22-37(55-13-5-9-35(28-55)51-41-26-43(49-31-47-41)53-16-20-58-21-17-53)29-56(38)39-24-36(23-33-7-3-11-45-44(33)39)54-12-4-8-34(27-54)50-40-25-42(48-30-46-40)52-14-18-57-19-15-52/h1-3,6-7,10-11,22-26,29-31,34-35H,4-5,8-9,12-21,27-28H2,(H,46,48,50)(H,47,49,51)/q+1/t34-,35-/m1/s1
InChIKeyBYIHGZYASDXKBT-VSJLXWSYSA-N
XLogP5.08
TPSA123.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.97
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine (CID 171539242) is 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine is c1cnc2c(-[n+]3cc(N4CCC[C@@H](Nc5cc(N6CCOCC6)ncn5)C4)cc4ccccc43)cc(N3CCC[C@@H](Nc4cc(N5CCOCC5)ncn4)C3)cc2c1.
What is the InChIKey of 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine?
The InChIKey is BYIHGZYASDXKBT-VSJLXWSYSA-N. The full InChI is InChI=1S/C44H51N12O2/c1-2-10-38-32(6-1)22-37(55-13-5-9-35(28-55)51-41-26-43(49-31-47-41)53-16-20-58-21-17-53)29-56(38)39-24-36(23-33-7-3-11-45-44(33)39)54-12-4-8-34(27-54)50-40-25-42(48-30-46-40)52-14-18-57-19-15-52/h1-3,6-7,10-11,22-26,29-31,34-35H,4-5,8-9,12-21,27-28H2,(H,46,48,50)(H,47,49,51)/q+1/t34-,35-/m1/s1.
What are the key properties of 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine?
6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine has a molecular weight of 779.97 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-yl-N-[(3R)-1-[8-[3-[(3R)-3-[(6-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]quinolin-1-ium-1-yl]quinolin-6-yl]piperidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 171539242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).