N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine

C23H15ClF3N6O+ — CID 145403121

IUPACN-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESO[n+]1cccc(-c2nc3c(Cl)cccc3cc2C(Nc2ncnc3cccnc23)C(F)(F)F)c1
InChIInChI=1S/C23H15ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21,34H,(H,29,30,32)/q+1
InChIKeyXKIWLZJLNYLIPN-UHFFFAOYSA-N
MW483.86 g/mol
LogP5.13
Rot. Bonds4

About N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine

N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 145403121) has the molecular formula C23H15ClF3N6O+ and a molecular weight of 483.86 g/mol. Its IUPAC name is N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID145403121
Molecular FormulaC23H15ClF3N6O+
Molecular Weight483.86 g/mol
Exact Mass483.09
IUPAC NameN-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESO[n+]1cccc(-c2nc3c(Cl)cccc3cc2C(Nc2ncnc3cccnc23)C(F)(F)F)c1
InChIInChI=1S/C23H15ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21,34H,(H,29,30,32)/q+1
InChIKeyXKIWLZJLNYLIPN-UHFFFAOYSA-N
XLogP5.13
TPSA87.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.86
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine (CID 145403121) is N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine is O[n+]1cccc(-c2nc3c(Cl)cccc3cc2C(Nc2ncnc3cccnc23)C(F)(F)F)c1.
What is the InChIKey of N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is XKIWLZJLNYLIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21,34H,(H,29,30,32)/q+1.
What are the key properties of N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 483.86 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-chloro-2-(1-hydroxypyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 145403121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).