[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

C25H30N6O2S — CID 142145504

IUPAC[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESCC(N)(O)CCSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C25H30N6O2S/c1-25(26,33)11-17-34-21-8-4-18(5-9-21)22-10-12-28-24(30-22)29-20-6-2-19(3-7-20)23(32)31-15-13-27-14-16-31/h2-10,12,27,33H,11,13-17,26H2,1H3,(H,28,29,30)
InChIKeyBOQSSPAMPDETAQ-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.08
Rot. Bonds8

About [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 142145504) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
PubChem CID142145504
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESCC(N)(O)CCSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C25H30N6O2S/c1-25(26,33)11-17-34-21-8-4-18(5-9-21)22-10-12-28-24(30-22)29-20-6-2-19(3-7-20)23(32)31-15-13-27-14-16-31/h2-10,12,27,33H,11,13-17,26H2,1H3,(H,28,29,30)
InChIKeyBOQSSPAMPDETAQ-UHFFFAOYSA-N
XLogP3.08
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 162315808
chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 142946364
4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
CID 142893279
1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58721811
[4-[(4-methylpyrimidin-2-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 142946306
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide
CID 142145636
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (CID 142145504) is [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is CC(N)(O)CCSc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCNCC4)cc3)n2)cc1.
What is the InChIKey of [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The InChIKey is BOQSSPAMPDETAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-25(26,33)11-17-34-21-8-4-18(5-9-21)22-10-12-28-24(30-22)29-20-6-2-19(3-7-20)23(32)31-15-13-27-14-16-31/h2-10,12,27,33H,11,13-17,26H2,1H3,(H,28,29,30).
What are the key properties of [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 478.62 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 142145504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).