N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine

C23H21F3N8O2 — CID 59507864

IUPACN-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine
SMILESCOc1cccc2ncc(Nc3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)n3)cc12
InChIInChI=1S/C23H21F3N8O2/c1-35-18-4-2-3-16-14(18)9-13(11-28-16)30-19-10-17(31-22(32-19)34-5-7-36-8-6-34)15-12-29-21(27)33-20(15)23(24,25)26/h2-4,9-12H,5-8H2,1H3,(H2,27,29,33)(H,30,31,32)
InChIKeySFBDUBMUICYMMC-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.67
Rot. Bonds5

About N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine

N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine (PubChem CID 59507864) has the molecular formula C23H21F3N8O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine.

Molecular Properties

Compound NameN-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine
PubChem CID59507864
Molecular FormulaC23H21F3N8O2
Molecular Weight498.47 g/mol
Exact Mass498.17
IUPAC NameN-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine
SMILESCOc1cccc2ncc(Nc3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)n3)cc12
InChIInChI=1S/C23H21F3N8O2/c1-35-18-4-2-3-16-14(18)9-13(11-28-16)30-19-10-17(31-22(32-19)34-5-7-36-8-6-34)15-12-29-21(27)33-20(15)23(24,25)26/h2-4,9-12H,5-8H2,1H3,(H2,27,29,33)(H,30,31,32)
InChIKeySFBDUBMUICYMMC-UHFFFAOYSA-N
XLogP3.67
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine?
The IUPAC name of N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine (CID 59507864) is N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine.
What is the SMILES notation for N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine?
The canonical SMILES for N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine is COc1cccc2ncc(Nc3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)n3)cc12.
What is the InChIKey of N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine?
The InChIKey is SFBDUBMUICYMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O2/c1-35-18-4-2-3-16-14(18)9-13(11-28-16)30-19-10-17(31-22(32-19)34-5-7-36-8-6-34)15-12-29-21(27)33-20(15)23(24,25)26/h2-4,9-12H,5-8H2,1H3,(H2,27,29,33)(H,30,31,32).
What are the key properties of N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine?
N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine has a molecular weight of 498.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-methoxyquinolin-3-amine is sourced from PubChem (CID 59507864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).