3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C22H22N8S — CID 146253527

IUPAC3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCn1c(N2CCN(c3ccccc3)CC2)nc2c(N)nc3cc(-n4cccn4)sc3c21
InChIInChI=1S/C22H22N8S/c1-27-19-18(21(23)25-16-14-17(31-20(16)19)30-9-5-8-24-30)26-22(27)29-12-10-28(11-13-29)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H2,23,25)
InChIKeyGSKFBOAXWROATB-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.28
Rot. Bonds3

About 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 146253527) has the molecular formula C22H22N8S and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID146253527
Molecular FormulaC22H22N8S
Molecular Weight430.54 g/mol
Exact Mass430.17
IUPAC Name3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCn1c(N2CCN(c3ccccc3)CC2)nc2c(N)nc3cc(-n4cccn4)sc3c21
InChIInChI=1S/C22H22N8S/c1-27-19-18(21(23)25-16-14-17(31-20(16)19)30-9-5-8-24-30)26-22(27)29-12-10-28(11-13-29)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H2,23,25)
InChIKeyGSKFBOAXWROATB-UHFFFAOYSA-N
XLogP3.28
TPSA81.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-4-[3-[(6-methyl-2-pyridinyl)oxy]propyl]-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146253526
4-(4-methoxypiperidin-1-yl)-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146253383
3-(7-amino-11-pyrazol-1-yl-3-oxa-12-thia-5,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl)propan-1-ol
CID 146253438
3-methyl-11-(1H-pyrazol-5-yl)-4-(pyrrolidin-1-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146253403
3-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146243587
1-[4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazol-3-yl]-4-phenylpiperazine
CID 136573945
1-methyl-4-(1-phenylimidazol-2-yl)piperazine
CID 21029534
4-deuterio-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 175945649
1-(4-amino-2-pyrrolidin-1-ylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
CID 58421827
2-(4-phenylpiperazin-1-yl)quinazolin-4-amine;hydrochloride
CID 52995741
11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146240632
N'-methyl-4-phenyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 110960657

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 146253527) is 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is Cn1c(N2CCN(c3ccccc3)CC2)nc2c(N)nc3cc(-n4cccn4)sc3c21.
What is the InChIKey of 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is GSKFBOAXWROATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8S/c1-27-19-18(21(23)25-16-14-17(31-20(16)19)30-9-5-8-24-30)26-22(27)29-12-10-28(11-13-29)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H2,23,25).
What are the key properties of 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 430.54 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-phenylpiperazin-1-yl)-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 146253527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).