3-methyl-4-(3-phenylmethoxypropyl)-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

C22H22N6OS — CID 146246652

IUPAC3-methyl-4-(3-phenylmethoxypropyl)-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
SMILESCn1c(CCCOCc2ccccc2)nc2c(N)nc3cc(-c4ccn[nH]4)sc3c21
InChIInChI=1S/C22H22N6OS/c1-28-18(8-5-11-29-13-14-6-3-2-4-7-14)26-19-20(28)21-16(25-22(19)23)12-17(30-21)15-9-10-24-27-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H2,23,25)(H,24,27)
InChIKeyVFEJQDMZGRGRKG-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.30
Rot. Bonds7

About 3-methyl-4-(3-phenylmethoxypropyl)-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-phenylmethoxypropyl)-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 146246652) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-methyl-4-(3-phenylmethoxypropyl)-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-phenylmethoxypropyl)-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 CID146246652
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name3-methyl-4-(3-phenylmethoxypropyl)-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
SMILESCn1c(CCCOCc2ccccc2)nc2c(N)nc3cc(-c4ccn[nH]4)sc3c21
InChIInChI=1S/C22H22N6OS/c1-28-18(8-5-11-29-13-14-6-3-2-4-7-14)26-19-20(28)21-16(25-22(19)23)12-17(30-21)15-9-10-24-27-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H2,23,25)(H,24,27)
InChIKeyVFEJQDMZGRGRKG-UHFFFAOYSA-N
XLogP4.30
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-4-(3-phenylmethoxypropyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-phenylmethoxypropyl)-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-phenylmethoxypropyl)-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 146246652) is 3-methyl-4-(3-phenylmethoxypropyl)-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-phenylmethoxypropyl)-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-phenylmethoxypropyl)-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 Cn1c(CCCOCc2ccccc2)nc2c(N)nc3cc(-c4ccn[nH]4)sc3c21.
What is the InChIKey of 3-methyl-4-(3-phenylmethoxypropyl)-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 VFEJQDMZGRGRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-28-18(8-5-11-29-13-14-6-3-2-4-7-14)26-19-20(28)21-16(25-22(19)23)12-17(30-21)15-9-10-24-27-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H2,23,25)(H,24,27).
What are the key properties of 3-methyl-4-(3-phenylmethoxypropyl)-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-phenylmethoxypropyl)-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 418.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-phenylmethoxypropyl)-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 146246652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).