3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

C25H32N4O3 — CID 135153023

IUPAC3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCOCC1
InChIInChI=1S/C25H32N4O3/c1-17(2)16-29(21-8-10-32-11-9-21)23-6-5-20(18(3)12-25(30)31)13-22(23)28-24-7-4-19(14-26)15-27-24/h4-7,13,15,17-18,21H,8-12,16H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyBEZJBESCPNKVKK-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.92
Rot. Bonds9

About 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (PubChem CID 135153023) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
PubChem CID135153023
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCOCC1
InChIInChI=1S/C25H32N4O3/c1-17(2)16-29(21-8-10-32-11-9-21)23-6-5-20(18(3)12-25(30)31)13-22(23)28-24-7-4-19(14-26)15-27-24/h4-7,13,15,17-18,21H,8-12,16H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyBEZJBESCPNKVKK-UHFFFAOYSA-N
XLogP4.92
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (CID 135153023) is 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCOCC1.
What is the InChIKey of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The InChIKey is BEZJBESCPNKVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17(2)16-29(21-8-10-32-11-9-21)23-6-5-20(18(3)12-25(30)31)13-22(23)28-24-7-4-19(14-26)15-27-24/h4-7,13,15,17-18,21H,8-12,16H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid has a molecular weight of 436.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135153023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).