2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride

C23H24Cl3N3O — CID 131740571

IUPAC2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1cnc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H21N3O.3ClH/c24-18-13-19-20(15-5-2-1-3-6-15)21(27-22(19)26-14-18)16-7-9-17(10-8-16)23(25)11-4-12-23;;;/h1-3,5-10,13-14H,4,11-12,24-25H2;3*1H
InChIKeyXKFDZOASRXBJEJ-UHFFFAOYSA-N
MW464.82 g/mol
LogP6.35
Rot. Bonds3

About 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride

2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride (PubChem CID 131740571) has the molecular formula C23H24Cl3N3O and a molecular weight of 464.82 g/mol. Its IUPAC name is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride.

Molecular Properties

Compound Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride
PubChem CID131740571
Molecular FormulaC23H24Cl3N3O
Molecular Weight464.82 g/mol
Exact Mass463.10
IUPAC Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1cnc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H21N3O.3ClH/c24-18-13-19-20(15-5-2-1-3-6-15)21(27-22(19)26-14-18)16-7-9-17(10-8-16)23(25)11-4-12-23;;;/h1-3,5-10,13-14H,4,11-12,24-25H2;3*1H
InChIKeyXKFDZOASRXBJEJ-UHFFFAOYSA-N
XLogP6.35
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride?
The IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride (CID 131740571) is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride.
What is the SMILES notation for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride?
The canonical SMILES for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride is Cl.Cl.Cl.Nc1cnc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2c1.
What is the InChIKey of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride?
The InChIKey is XKFDZOASRXBJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O.3ClH/c24-18-13-19-20(15-5-2-1-3-6-15)21(27-22(19)26-14-18)16-7-9-17(10-8-16)23(25)11-4-12-23;;;/h1-3,5-10,13-14H,4,11-12,24-25H2;3*1H.
What are the key properties of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride?
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride has a molecular weight of 464.82 g/mol, XLogP of 6.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylfuro[2,3-b]pyridin-5-amine;trihydrochloride is sourced from PubChem (CID 131740571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).