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

C22H24N6S — CID 7963240

IUPACN-[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
SMILESCc1cc(C)n(CCCNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)n1
InChIInChI=1S/C22H24N6S/c1-14-12-15(2)28(27-14)11-5-10-24-21-19-17-7-3-8-18(17)29-22(19)26-20(25-21)16-6-4-9-23-13-16/h4,6,9,12-13H,3,5,7-8,10-11H2,1-2H3,(H,24,25,26)
InChIKeyLRGXZUFVRZWIOI-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.56
Rot. Bonds6

About 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

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 (PubChem CID 7963240) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID7963240
Molecular FormulaC22H24N6S
Molecular Weight404.54 g/mol
Exact Mass404.18
IUPAC NameN-[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
SMILESCc1cc(C)n(CCCNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)n1
InChIInChI=1S/C22H24N6S/c1-14-12-15(2)28(27-14)11-5-10-24-21-19-17-7-3-8-18(17)29-22(19)26-20(25-21)16-6-4-9-23-13-16/h4,6,9,12-13H,3,5,7-8,10-11H2,1-2H3,(H,24,25,26)
InChIKeyLRGXZUFVRZWIOI-UHFFFAOYSA-N
XLogP4.56
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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-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
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
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
N-[(4-methyl-1,3-thiazol-5-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 133290069
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-(2,3-dihydro-1H-inden-5-yl)-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 7922920
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-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 30725743
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n(CCCNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)n1.
What is the InChIKey of 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?
The InChIKey is LRGXZUFVRZWIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-14-12-15(2)28(27-14)11-5-10-24-21-19-17-7-3-8-18(17)29-22(19)26-20(25-21)16-6-4-9-23-13-16/h4,6,9,12-13H,3,5,7-8,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 404.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7963240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).