N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C22H17N5OS — CID 73350388

IUPACN-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1=CC=CCC1=S
InChIInChI=1S/C22H17N5OS/c28-21(18-8-1-2-9-20(18)29)25-16-6-3-7-17(13-16)26-22-24-12-10-19(27-22)15-5-4-11-23-14-15/h1-8,10-14H,9H2,(H,25,28)(H,24,26,27)
InChIKeyJPPJKLYTTXQCEO-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.48
Rot. Bonds5

About N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 73350388) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
PubChem CID73350388
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC NameN-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1=CC=CCC1=S
InChIInChI=1S/C22H17N5OS/c28-21(18-8-1-2-9-20(18)29)25-16-6-3-7-17(13-16)26-22-24-12-10-19(27-22)15-5-4-11-23-14-15/h1-8,10-14H,9H2,(H,25,28)(H,24,26,27)
InChIKeyJPPJKLYTTXQCEO-UHFFFAOYSA-N
XLogP4.48
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide 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-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (CID 73350388) is N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1=CC=CCC1=S.
What is the InChIKey of N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The InChIKey is JPPJKLYTTXQCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c28-21(18-8-1-2-9-20(18)29)25-16-6-3-7-17(13-16)26-22-24-12-10-19(27-22)15-5-4-11-23-14-15/h1-8,10-14H,9H2,(H,25,28)(H,24,26,27).
What are the key properties of N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 73350388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).