N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine

C21H22ClFN4 — CID 70793997

IUPACN-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
SMILESCCCCNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C21H22ClFN4/c1-2-3-10-24-21-12-17(18(22)14-26-21)19-8-5-9-20(27-19)25-13-15-6-4-7-16(23)11-15/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyWUOUXPQBFSADPP-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.76
Rot. Bonds8

About N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine

N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine (PubChem CID 70793997) has the molecular formula C21H22ClFN4 and a molecular weight of 384.89 g/mol. Its IUPAC name is N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound NameN-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
PubChem CID70793997
Molecular FormulaC21H22ClFN4
Molecular Weight384.89 g/mol
Exact Mass384.15
IUPAC NameN-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
SMILESCCCCNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C21H22ClFN4/c1-2-3-10-24-21-12-17(18(22)14-26-21)19-8-5-9-20(27-19)25-13-15-6-4-7-16(23)11-15/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyWUOUXPQBFSADPP-UHFFFAOYSA-N
XLogP5.76
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
The IUPAC name of N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine (CID 70793997) is N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine is CCCCNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1.
What is the InChIKey of N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
The InChIKey is WUOUXPQBFSADPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4/c1-2-3-10-24-21-12-17(18(22)14-26-21)19-8-5-9-20(27-19)25-13-15-6-4-7-16(23)11-15/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine has a molecular weight of 384.89 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 70793997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).