2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H23N7S — CID 133325293

IUPAC2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cncc(-c2nc(NCCCCn3cnnc3)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C21H23N7S/c1-2-8-17-16(7-1)18-20(23-10-3-4-11-28-13-24-25-14-28)26-19(27-21(18)29-17)15-6-5-9-22-12-15/h5-6,9,12-14H,1-4,7-8,10-11H2,(H,23,26,27)
InChIKeyIOUUQQQJTDYUTJ-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.12
Rot. Bonds7

About 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 133325293) has the molecular formula C21H23N7S and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID133325293
Molecular FormulaC21H23N7S
Molecular Weight405.53 g/mol
Exact Mass405.17
IUPAC Name2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cncc(-c2nc(NCCCCn3cnnc3)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C21H23N7S/c1-2-8-17-16(7-1)18-20(23-10-3-4-11-28-13-24-25-14-28)26-19(27-21(18)29-17)15-6-5-9-22-12-15/h5-6,9,12-14H,1-4,7-8,10-11H2,(H,23,26,27)
InChIKeyIOUUQQQJTDYUTJ-UHFFFAOYSA-N
XLogP4.12
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-thiophen-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133325381
N-(3-methylsulfanylpropyl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133304965
1-[3-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]azepan-2-one
CID 9110203
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7963240
N-[2-(cyclohexen-1-yl)ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7963526
10-pyridin-3-yl-N-(2-pyridin-2-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30226027
1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 75414148
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
N-[(1,5-dimethylpyrazol-4-yl)methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133405693
N-[2-(oxolan-2-ylmethoxy)ethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133314946
N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9024989
N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 17414846

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 133325293) is 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1cncc(-c2nc(NCCCCn3cnnc3)c3c4c(sc3n2)CCCC4)c1.
What is the InChIKey of 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IOUUQQQJTDYUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7S/c1-2-8-17-16(7-1)18-20(23-10-3-4-11-28-13-24-25-14-28)26-19(27-21(18)29-17)15-6-5-9-22-12-15/h5-6,9,12-14H,1-4,7-8,10-11H2,(H,23,26,27).
What are the key properties of 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 405.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-N-[4-(1,2,4-triazol-4-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133325293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).