N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine

C21H26N4S — CID 4830117

IUPACN-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
SMILESc1ccc(-c2cc3c(NCCCNC4CCCCC4)ncnc3s2)cc1
InChIInChI=1S/C21H26N4S/c1-3-8-16(9-4-1)19-14-18-20(24-15-25-21(18)26-19)23-13-7-12-22-17-10-5-2-6-11-17/h1,3-4,8-9,14-15,17,22H,2,5-7,10-13H2,(H,23,24,25)
InChIKeyWGPBUHKBJYHNJO-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.08
Rot. Bonds7

About N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine

N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine (PubChem CID 4830117) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
PubChem CID4830117
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC NameN-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
SMILESc1ccc(-c2cc3c(NCCCNC4CCCCC4)ncnc3s2)cc1
InChIInChI=1S/C21H26N4S/c1-3-8-16(9-4-1)19-14-18-20(24-15-25-21(18)26-19)23-13-7-12-22-17-10-5-2-6-11-17/h1,3-4,8-9,14-15,17,22H,2,5-7,10-13H2,(H,23,24,25)
InChIKeyWGPBUHKBJYHNJO-UHFFFAOYSA-N
XLogP5.08
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine 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-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine (CID 4830117) is N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine is c1ccc(-c2cc3c(NCCCNC4CCCCC4)ncnc3s2)cc1.
What is the InChIKey of N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is WGPBUHKBJYHNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c1-3-8-16(9-4-1)19-14-18-20(24-15-25-21(18)26-19)23-13-7-12-22-17-10-5-2-6-11-17/h1,3-4,8-9,14-15,17,22H,2,5-7,10-13H2,(H,23,24,25).
What are the key properties of N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine?
N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 366.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-(6-phenylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 4830117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).