3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine

C28H30N4O2 — CID 167437197

IUPAC3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
SMILESCn1cc(-c2ccc(Oc3ccc(C(C)(C)c4ccc(OC5CC(N)C5)cc4)cc3)cn2)cn1
InChIInChI=1S/C28H30N4O2/c1-28(2,21-6-10-24(11-7-21)34-26-14-22(29)15-26)20-4-8-23(9-5-20)33-25-12-13-27(30-17-25)19-16-31-32(3)18-19/h4-13,16-18,22,26H,14-15,29H2,1-3H3
InChIKeyDAJDBCBTXQRILW-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.47
Rot. Bonds7

About 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine

3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine (PubChem CID 167437197) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
PubChem CID167437197
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
SMILESCn1cc(-c2ccc(Oc3ccc(C(C)(C)c4ccc(OC5CC(N)C5)cc4)cc3)cn2)cn1
InChIInChI=1S/C28H30N4O2/c1-28(2,21-6-10-24(11-7-21)34-26-14-22(29)15-26)20-4-8-23(9-5-20)33-25-12-13-27(30-17-25)19-16-31-32(3)18-19/h4-13,16-18,22,26H,14-15,29H2,1-3H3
InChIKeyDAJDBCBTXQRILW-UHFFFAOYSA-N
XLogP5.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?
The IUPAC name of 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine (CID 167437197) is 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?
The canonical SMILES for 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine is Cn1cc(-c2ccc(Oc3ccc(C(C)(C)c4ccc(OC5CC(N)C5)cc4)cc3)cn2)cn1.
What is the InChIKey of 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?
The InChIKey is DAJDBCBTXQRILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-28(2,21-6-10-24(11-7-21)34-26-14-22(29)15-26)20-4-8-23(9-5-20)33-25-12-13-27(30-17-25)19-16-31-32(3)18-19/h4-13,16-18,22,26H,14-15,29H2,1-3H3.
What are the key properties of 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?
3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine has a molecular weight of 454.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine is sourced from PubChem (CID 167437197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).