tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate

C31H42N4O3S — CID 155745036

IUPACtert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate
SMILESCSn1cc(-c2cc(-c3ccc(C4CCOCC4)c(C(C)CCCCC(=O)OC(C)(C)C)c3)cnc2N)cn1
InChIInChI=1S/C31H42N4O3S/c1-21(8-6-7-9-29(36)38-31(2,3)4)27-16-23(10-11-26(27)22-12-14-37-15-13-22)24-17-28(30(32)33-18-24)25-19-34-35(20-25)39-5/h10-11,16-22H,6-9,12-15H2,1-5H3,(H2,32,33)
InChIKeyPGHQZUNQHUTEPY-UHFFFAOYSA-N
MW550.77 g/mol
LogP7.22
Rot. Bonds10

About tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate

tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate (PubChem CID 155745036) has the molecular formula C31H42N4O3S and a molecular weight of 550.77 g/mol. Its IUPAC name is tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate.

Molecular Properties

Compound Nametert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate
PubChem CID155745036
Molecular FormulaC31H42N4O3S
Molecular Weight550.77 g/mol
Exact Mass550.30
IUPAC Nametert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate
SMILESCSn1cc(-c2cc(-c3ccc(C4CCOCC4)c(C(C)CCCCC(=O)OC(C)(C)C)c3)cnc2N)cn1
InChIInChI=1S/C31H42N4O3S/c1-21(8-6-7-9-29(36)38-31(2,3)4)27-16-23(10-11-26(27)22-12-14-37-15-13-22)24-17-28(30(32)33-18-24)25-19-34-35(20-25)39-5/h10-11,16-22H,6-9,12-15H2,1-5H3,(H2,32,33)
InChIKeyPGHQZUNQHUTEPY-UHFFFAOYSA-N
XLogP7.22
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]carbamoyl]cyclohexane-1-carboxylate
CID 132056021
methyl 4-(2-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-2-methylbenzoate
CID 118045392
Methyl 5-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate
CID 141444493
5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
CID 155425811
tert-butyl (2S)-2-[5-[6-amino-5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
CID 155425858
5-[3-[(2S)-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-(1H-pyrazol-4-yl)pyridin-2-amine
CID 155425862
3-(1-methylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
CID 155426005
3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
CID 155426028
Tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate;hydrogen peroxide
CID 155745035
tert-butyl 2-[5-[6-amino-5-(1H-pyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
CID 155745057
3-[2-[4-[2-Amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 158670107
tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
CID 164786526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate?
The IUPAC name of tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate (CID 155745036) is tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate.
What is the SMILES notation for tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate?
The canonical SMILES for tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate is CSn1cc(-c2cc(-c3ccc(C4CCOCC4)c(C(C)CCCCC(=O)OC(C)(C)C)c3)cnc2N)cn1.
What is the InChIKey of tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate?
The InChIKey is PGHQZUNQHUTEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3S/c1-21(8-6-7-9-29(36)38-31(2,3)4)27-16-23(10-11-26(27)22-12-14-37-15-13-22)24-17-28(30(32)33-18-24)25-19-34-35(20-25)39-5/h10-11,16-22H,6-9,12-15H2,1-5H3,(H2,32,33).
What are the key properties of tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate?
tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate has a molecular weight of 550.77 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-[6-amino-5-(1-methylsulfanylpyrazol-4-yl)-3-pyridinyl]-2-(oxan-4-yl)phenyl]heptanoate is sourced from PubChem (CID 155745036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).