2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol

C22H29N7OS — CID 20741328

IUPAC2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCNc2cccc(Nc3nccc(-c4nccs4)n3)c2)CC1
InChIInChI=1S/C22H29N7OS/c30-15-14-29-12-10-28(11-13-29)9-2-6-23-18-3-1-4-19(17-18)26-22-25-7-5-20(27-22)21-24-8-16-31-21/h1,3-5,7-8,16-17,23,30H,2,6,9-15H2,(H,25,26,27)
InChIKeyWYSXVMGLDMKQOT-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.76
Rot. Bonds10

About 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol

2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol (PubChem CID 20741328) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol
PubChem CID20741328
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCNc2cccc(Nc3nccc(-c4nccs4)n3)c2)CC1
InChIInChI=1S/C22H29N7OS/c30-15-14-29-12-10-28(11-13-29)9-2-6-23-18-3-1-4-19(17-18)26-22-25-7-5-20(27-22)21-24-8-16-31-21/h1,3-5,7-8,16-17,23,30H,2,6,9-15H2,(H,25,26,27)
InChIKeyWYSXVMGLDMKQOT-UHFFFAOYSA-N
XLogP2.76
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol (CID 20741328) is 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol is OCCN1CCN(CCCNc2cccc(Nc3nccc(-c4nccs4)n3)c2)CC1.
What is the InChIKey of 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol?
The InChIKey is WYSXVMGLDMKQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c30-15-14-29-12-10-28(11-13-29)9-2-6-23-18-3-1-4-19(17-18)26-22-25-7-5-20(27-22)21-24-8-16-31-21/h1,3-5,7-8,16-17,23,30H,2,6,9-15H2,(H,25,26,27).
What are the key properties of 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol?
2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol has a molecular weight of 439.59 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 20741328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).