N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine

C23H13Cl2F3N6 — CID 56928285

IUPACN-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2nc1-c1ccc(Cl)nc1
InChIInChI=1S/C23H13Cl2F3N6/c24-15-4-1-3-12-9-14(18(33-19(12)15)13-6-7-17(25)30-10-13)21(23(26,27)28)34-22-20-16(31-11-32-22)5-2-8-29-20/h1-11,21H,(H,31,32,34)/t21-/m1/s1
InChIKeyXYIFFGRMYFDNFK-OAQYLSRUSA-N
MW501.30 g/mol
LogP6.66
Rot. Bonds4

About N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine

N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 56928285) has the molecular formula C23H13Cl2F3N6 and a molecular weight of 501.30 g/mol. Its IUPAC name is N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID56928285
Molecular FormulaC23H13Cl2F3N6
Molecular Weight501.30 g/mol
Exact Mass500.05
IUPAC NameN-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2nc1-c1ccc(Cl)nc1
InChIInChI=1S/C23H13Cl2F3N6/c24-15-4-1-3-12-9-14(18(33-19(12)15)13-6-7-17(25)30-10-13)21(23(26,27)28)34-22-20-16(31-11-32-22)5-2-8-29-20/h1-11,21H,(H,31,32,34)/t21-/m1/s1
InChIKeyXYIFFGRMYFDNFK-OAQYLSRUSA-N
XLogP6.66
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.30
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine (CID 56928285) is N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine is FC(F)(F)[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2nc1-c1ccc(Cl)nc1.
What is the InChIKey of N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is XYIFFGRMYFDNFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H13Cl2F3N6/c24-15-4-1-3-12-9-14(18(33-19(12)15)13-6-7-17(25)30-10-13)21(23(26,27)28)34-22-20-16(31-11-32-22)5-2-8-29-20/h1-11,21H,(H,31,32,34)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 501.30 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[8-chloro-2-(6-chloro-3-pyridinyl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56928285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).