N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

C32H31N9OS — CID 127042116

IUPACN-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nnc(-c3ccc(CN4CCN(CCN=C=S)CC4)cc3)o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C32H31N9OS/c1-23-4-7-26(19-29(23)37-32-35-12-10-28(36-32)27-3-2-11-33-20-27)31-39-38-30(42-31)25-8-5-24(6-9-25)21-41-17-15-40(16-18-41)14-13-34-22-43/h2-12,19-20H,13-18,21H2,1H3,(H,35,36,37)
InChIKeyQUNPDWGTGYKASN-UHFFFAOYSA-N
MW589.73 g/mol
LogP5.53
Rot. Bonds10

About N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127042116) has the molecular formula C32H31N9OS and a molecular weight of 589.73 g/mol. Its IUPAC name is N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID127042116
Molecular FormulaC32H31N9OS
Molecular Weight589.73 g/mol
Exact Mass589.24
IUPAC NameN-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2nnc(-c3ccc(CN4CCN(CCN=C=S)CC4)cc3)o2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C32H31N9OS/c1-23-4-7-26(19-29(23)37-32-35-12-10-28(36-32)27-3-2-11-33-20-27)31-39-38-30(42-31)25-8-5-24(6-9-25)21-41-17-15-40(16-18-41)14-13-34-22-43/h2-12,19-20H,13-18,21H2,1H3,(H,35,36,37)
InChIKeyQUNPDWGTGYKASN-UHFFFAOYSA-N
XLogP5.53
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127042116) is N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2nnc(-c3ccc(CN4CCN(CCN=C=S)CC4)cc3)o2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is QUNPDWGTGYKASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9OS/c1-23-4-7-26(19-29(23)37-32-35-12-10-28(36-32)27-3-2-11-33-20-27)31-39-38-30(42-31)25-8-5-24(6-9-25)21-41-17-15-40(16-18-41)14-13-34-22-43/h2-12,19-20H,13-18,21H2,1H3,(H,35,36,37).
What are the key properties of N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 589.73 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[4-[[4-(2-isothiocyanatoethyl)piperazin-1-yl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127042116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).