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

C21H21N7OS — CID 146253526

IUPAC3-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
SMILESCc1cccc(OCCCc2nc3c(N)nc4cc(-n5cccn5)sc4c3n2C)n1
InChIInChI=1S/C21H21N7OS/c1-13-6-3-8-16(24-13)29-11-4-7-15-26-18-19(27(15)2)20-14(25-21(18)22)12-17(30-20)28-10-5-9-23-28/h3,5-6,8-10,12H,4,7,11H2,1-2H3,(H2,22,25)
InChIKeySLTNFIWGJCVNMB-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.67
Rot. Bonds6

About 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

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 (PubChem CID 146253526) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID146253526
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name3-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
SMILESCc1cccc(OCCCc2nc3c(N)nc4cc(-n5cccn5)sc4c3n2C)n1
InChIInChI=1S/C21H21N7OS/c1-13-6-3-8-16(24-13)29-11-4-7-15-26-18-19(27(15)2)20-14(25-21(18)22)12-17(30-20)28-10-5-9-23-28/h3,5-6,8-10,12H,4,7,11H2,1-2H3,(H2,22,25)
InChIKeySLTNFIWGJCVNMB-UHFFFAOYSA-N
XLogP3.67
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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-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
11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
CID 155671265
2-methyl-6-pentoxypyridine
CID 165358855
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
1,6-dimethyl-2-(2-pyridin-2-yloxyethyl)benzimidazole
CID 166647824
2-(methoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine
CID 59795786

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(OCCCc2nc3c(N)nc4cc(-n5cccn5)sc4c3n2C)n1.
What is the InChIKey of 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?
The InChIKey is SLTNFIWGJCVNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-13-6-3-8-16(24-13)29-11-4-7-15-26-18-19(27(15)2)20-14(25-21(18)22)12-17(30-20)28-10-5-9-23-28/h3,5-6,8-10,12H,4,7,11H2,1-2H3,(H2,22,25).
What are the key properties of 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?
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 has a molecular weight of 419.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146253526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).