N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C24H23N7S — CID 58300203

IUPACN-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)cc3n(Cc3ccsc3)c2cn1
InChIInChI=1S/C24H23N7S/c1-2-23(27-12-18(1)30-8-6-25-7-9-30)29-24-11-21-20(13-28-24)19-3-5-26-14-22(19)31(21)15-17-4-10-32-16-17/h1-5,10-14,16,25H,6-9,15H2,(H,27,28,29)
InChIKeyYITZLEHWDLDKBR-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.24
Rot. Bonds5

About N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58300203) has the molecular formula C24H23N7S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58300203
Molecular FormulaC24H23N7S
Molecular Weight441.56 g/mol
Exact Mass441.17
IUPAC NameN-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESc1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)cc3n(Cc3ccsc3)c2cn1
InChIInChI=1S/C24H23N7S/c1-2-23(27-12-18(1)30-8-6-25-7-9-30)29-24-11-21-20(13-28-24)19-3-5-26-14-22(19)31(21)15-17-4-10-32-16-17/h1-5,10-14,16,25H,6-9,15H2,(H,27,28,29)
InChIKeyYITZLEHWDLDKBR-UHFFFAOYSA-N
XLogP4.24
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300203) is N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)cc3n(Cc3ccsc3)c2cn1.
What is the InChIKey of N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is YITZLEHWDLDKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7S/c1-2-23(27-12-18(1)30-8-6-25-7-9-30)29-24-11-21-20(13-28-24)19-3-5-26-14-22(19)31(21)15-17-4-10-32-16-17/h1-5,10-14,16,25H,6-9,15H2,(H,27,28,29).
What are the key properties of N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 441.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-piperazin-1-yl-2-pyridinyl)-8-(thiophen-3-ylmethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58300203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).