2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol

C22H23N7OS — CID 144832009

IUPAC2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol
SMILES[H]/N=C/c1cc(-c2cc(NCC(C)c3cccc4scnc34)ncn2)cnc1NCCO
InChIInChI=1S/C22H23N7OS/c1-14(17-3-2-4-19-21(17)29-13-31-19)10-25-20-8-18(27-12-28-20)16-7-15(9-23)22(26-11-16)24-5-6-30/h2-4,7-9,11-14,23,30H,5-6,10H2,1H3,(H,24,26)(H,25,27,28)/b23-9+
InChIKeyNDJGLMPVEGYYKG-NUGSKGIGSA-N
MW433.54 g/mol
LogP3.77
Rot. Bonds9

About 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol

2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol (PubChem CID 144832009) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol
PubChem CID144832009
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol
SMILES[H]/N=C/c1cc(-c2cc(NCC(C)c3cccc4scnc34)ncn2)cnc1NCCO
InChIInChI=1S/C22H23N7OS/c1-14(17-3-2-4-19-21(17)29-13-31-19)10-25-20-8-18(27-12-28-20)16-7-15(9-23)22(26-11-16)24-5-6-30/h2-4,7-9,11-14,23,30H,5-6,10H2,1H3,(H,24,26)(H,25,27,28)/b23-9+
InChIKeyNDJGLMPVEGYYKG-NUGSKGIGSA-N
XLogP3.77
TPSA119.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol 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 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol (CID 144832009) is 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol is [H]/N=C/c1cc(-c2cc(NCC(C)c3cccc4scnc34)ncn2)cnc1NCCO.
What is the InChIKey of 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol?
The InChIKey is NDJGLMPVEGYYKG-NUGSKGIGSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-14(17-3-2-4-19-21(17)29-13-31-19)10-25-20-8-18(27-12-28-20)16-7-15(9-23)22(26-11-16)24-5-6-30/h2-4,7-9,11-14,23,30H,5-6,10H2,1H3,(H,24,26)(H,25,27,28)/b23-9+.
What are the key properties of 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol?
2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol has a molecular weight of 433.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[2-(1,3-benzothiazol-4-yl)propylamino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 144832009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).