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

C20H26N8S — CID 146243587

IUPAC3-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
SMILESCN1CCN(CCCc2nc3c(N)nc4cc(-c5ccn[nH]5)sc4c3n2C)CC1
InChIInChI=1S/C20H26N8S/c1-26-8-10-28(11-9-26)7-3-4-16-24-17-18(27(16)2)19-14(23-20(17)21)12-15(29-19)13-5-6-22-25-13/h5-6,12H,3-4,7-11H2,1-2H3,(H2,21,23)(H,22,25)
InChIKeyBKCGJRIMIWYSSJ-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.34
Rot. Bonds5

About 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

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 (PubChem CID 146243587) has the molecular formula C20H26N8S and a molecular weight of 410.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID146243587
Molecular FormulaC20H26N8S
Molecular Weight410.55 g/mol
Exact Mass410.20
IUPAC Name3-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
SMILESCN1CCN(CCCc2nc3c(N)nc4cc(-c5ccn[nH]5)sc4c3n2C)CC1
InChIInChI=1S/C20H26N8S/c1-26-8-10-28(11-9-26)7-3-4-16-24-17-18(27(16)2)19-14(23-20(17)21)12-15(29-19)13-5-6-22-25-13/h5-6,12H,3-4,7-11H2,1-2H3,(H2,21,23)(H,22,25)
InChIKeyBKCGJRIMIWYSSJ-UHFFFAOYSA-N
XLogP2.34
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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

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
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
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
4-butyl-3-methyl-11-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966180
4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966240
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
1-[2-[[5-amino-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol
CID 154684721
4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524735
7-(4,4-dimethylpiperidin-1-yl)-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-5-amine
CID 162784892
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
7-N-(2-methylpropyl)-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine
CID 162785048
7-[(2R)-2-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridin-5-amine
CID 162785043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CCCc2nc3c(N)nc4cc(-c5ccn[nH]5)sc4c3n2C)CC1.
What is the InChIKey of 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?
The InChIKey is BKCGJRIMIWYSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8S/c1-26-8-10-28(11-9-26)7-3-4-16-24-17-18(27(16)2)19-14(23-20(17)21)12-15(29-19)13-5-6-22-25-13/h5-6,12H,3-4,7-11H2,1-2H3,(H2,21,23)(H,22,25).
What are the key properties of 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?
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 has a molecular weight of 410.55 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146243587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).