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

C26H34N4O3 — CID 135171639

IUPACmethyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(C#N)cn2)c1
InChIInChI=1S/C26H34N4O3/c1-18(2)17-30(22-9-11-33-12-10-22)24-7-6-21(19(3)13-26(31)32-4)14-23(24)29-25-8-5-20(15-27)16-28-25/h5-8,14,16,18-19,22H,9-13,17H2,1-4H3,(H,28,29)
InChIKeySVCCFSGUGBBVAK-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.00
Rot. Bonds9

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

methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate (PubChem CID 135171639) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
PubChem CID135171639
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Namemethyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(C#N)cn2)c1
InChIInChI=1S/C26H34N4O3/c1-18(2)17-30(22-9-11-33-12-10-22)24-7-6-21(19(3)13-26(31)32-4)14-23(24)29-25-8-5-20(15-27)16-28-25/h5-8,14,16,18-19,22H,9-13,17H2,1-4H3,(H,28,29)
InChIKeySVCCFSGUGBBVAK-UHFFFAOYSA-N
XLogP5.00
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
The IUPAC name of methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate (CID 135171639) is methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate.
What is the SMILES notation for methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
The canonical SMILES for methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate is COC(=O)CC(C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc(C#N)cn2)c1.
What is the InChIKey of methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
The InChIKey is SVCCFSGUGBBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-18(2)17-30(22-9-11-33-12-10-22)24-7-6-21(19(3)13-26(31)32-4)14-23(24)29-25-8-5-20(15-27)16-28-25/h5-8,14,16,18-19,22H,9-13,17H2,1-4H3,(H,28,29).
What are the key properties of methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate?
methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate has a molecular weight of 450.58 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate is sourced from PubChem (CID 135171639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).