N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

C20H26N6S — CID 133289620

IUPACN'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H26N6S/c1-20(2,3)24-11-10-23-18-16-13-6-4-5-7-15(13)27-19(16)26-17(25-18)14-12-21-8-9-22-14/h8-9,12,24H,4-7,10-11H2,1-3H3,(H,23,25,26)
InChIKeyZKYTWMKSAGVEFF-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.83
Rot. Bonds5

About N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 133289620) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
PubChem CID133289620
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC NameN'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H26N6S/c1-20(2,3)24-11-10-23-18-16-13-6-4-5-7-15(13)27-19(16)26-17(25-18)14-12-21-8-9-22-14/h8-9,12,24H,4-7,10-11H2,1-3H3,(H,23,25,26)
InChIKeyZKYTWMKSAGVEFF-UHFFFAOYSA-N
XLogP3.83
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine 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

N-ethyl-10-pyrazin-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189359
N-(4-methylsulfanylbutyl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133311451
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
N-[4-[2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]acetamide
CID 133287899
N-[2-(4-methylpiperazin-1-yl)propyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133289524
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133312729
2-pyrazin-2-yl-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133293701
2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
CID 133358000
N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686833
(2S)-3-methyl-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 122049621
N-(4-methylsulfonylbutan-2-yl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133386725

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine (CID 133289620) is N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine is CC(C)(C)NCCNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3.
What is the InChIKey of N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is ZKYTWMKSAGVEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-20(2,3)24-11-10-23-18-16-13-6-4-5-7-15(13)27-19(16)26-17(25-18)14-12-21-8-9-22-14/h8-9,12,24H,4-7,10-11H2,1-3H3,(H,23,25,26).
What are the key properties of N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine?
N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 382.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 133289620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).