5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

C25H28N4S — CID 167801472

IUPAC5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESC#CCN(Cc1nc(N)c2c3c(sc2n1)CCCCC3)C1CCCc2ccccc21
InChIInChI=1S/C25H28N4S/c1-2-15-29(20-13-8-10-17-9-6-7-11-18(17)20)16-22-27-24(26)23-19-12-4-3-5-14-21(19)30-25(23)28-22/h1,6-7,9,11,20H,3-5,8,10,12-16H2,(H2,26,27,28)
InChIKeyJFIXOBNEUIMCHT-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.06
Rot. Bonds4

About 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 167801472) has the molecular formula C25H28N4S and a molecular weight of 416.59 g/mol. Its IUPAC name is 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
PubChem CID167801472
Molecular FormulaC25H28N4S
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Name5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESC#CCN(Cc1nc(N)c2c3c(sc2n1)CCCCC3)C1CCCc2ccccc21
InChIInChI=1S/C25H28N4S/c1-2-15-29(20-13-8-10-17-9-6-7-11-18(17)20)16-22-27-24(26)23-19-12-4-3-5-14-21(19)30-25(23)28-22/h1,6-7,9,11,20H,3-5,8,10,12-16H2,(H2,26,27,28)
InChIKeyJFIXOBNEUIMCHT-UHFFFAOYSA-N
XLogP5.06
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine 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

2-[[(2-chlorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124317
2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 112804255
N-(2-(18F)fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472295
N-(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472248
2-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124355
2-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124587
N-(1,3-benzoxazol-2-ylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 55735190
N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 46817913
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658670
2-[(4-nitrophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 14639127
2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124402
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 27914032

Frequently Asked Questions

What is the IUPAC name of 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 167801472) is 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is C#CCN(Cc1nc(N)c2c3c(sc2n1)CCCCC3)C1CCCc2ccccc21.
What is the InChIKey of 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is JFIXOBNEUIMCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4S/c1-2-15-29(20-13-8-10-17-9-6-7-11-18(17)20)16-22-27-24(26)23-19-12-4-3-5-14-21(19)30-25(23)28-22/h1,6-7,9,11,20H,3-5,8,10,12-16H2,(H2,26,27,28).
What are the key properties of 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 416.59 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[prop-2-ynyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 167801472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).