2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine

C34H24Cl2FN5 — CID 58506807

IUPAC2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine
SMILESCC(Nc1nc(N=C(c2ccccc2)c2ccccc2)ncc1F)c1cc2cccc(Cl)c2nc1-c1ccccc1Cl
InChIInChI=1S/C34H24Cl2FN5/c1-21(26-19-24-15-10-18-28(36)31(24)40-32(26)25-16-8-9-17-27(25)35)39-33-29(37)20-38-34(42-33)41-30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-21H,1H3,(H,38,39,42)
InChIKeyMEFKKOMAQKYBTL-UHFFFAOYSA-N
MW592.51 g/mol
LogP9.48
Rot. Bonds7

About 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine

2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine (PubChem CID 58506807) has the molecular formula C34H24Cl2FN5 and a molecular weight of 592.51 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine
PubChem CID58506807
Molecular FormulaC34H24Cl2FN5
Molecular Weight592.51 g/mol
Exact Mass591.14
IUPAC Name2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine
SMILESCC(Nc1nc(N=C(c2ccccc2)c2ccccc2)ncc1F)c1cc2cccc(Cl)c2nc1-c1ccccc1Cl
InChIInChI=1S/C34H24Cl2FN5/c1-21(26-19-24-15-10-18-28(36)31(24)40-32(26)25-16-8-9-17-27(25)35)39-33-29(37)20-38-34(42-33)41-30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-21H,1H3,(H,38,39,42)
InChIKeyMEFKKOMAQKYBTL-UHFFFAOYSA-N
XLogP9.48
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.51
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine (CID 58506807) is 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine is CC(Nc1nc(N=C(c2ccccc2)c2ccccc2)ncc1F)c1cc2cccc(Cl)c2nc1-c1ccccc1Cl.
What is the InChIKey of 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine?
The InChIKey is MEFKKOMAQKYBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Cl2FN5/c1-21(26-19-24-15-10-18-28(36)31(24)40-32(26)25-16-8-9-17-27(25)35)39-33-29(37)20-38-34(42-33)41-30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-21H,1H3,(H,38,39,42).
What are the key properties of 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine?
2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine has a molecular weight of 592.51 g/mol, XLogP of 9.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-N-[1-[8-chloro-2-(2-chlorophenyl)quinolin-3-yl]ethyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 58506807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).