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

C17H19N7S — CID 146253403

IUPAC3-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
SMILESCn1c(CN2CCCC2)nc2c(N)nc3cc(-c4ccn[nH]4)sc3c21
InChIInChI=1S/C17H19N7S/c1-23-13(9-24-6-2-3-7-24)21-14-15(23)16-11(20-17(14)18)8-12(25-16)10-4-5-19-22-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyGPGBSDLMZRSURV-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.75
Rot. Bonds3

About 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

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 (PubChem CID 146253403) has the molecular formula C17H19N7S and a molecular weight of 353.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID146253403
Molecular FormulaC17H19N7S
Molecular Weight353.46 g/mol
Exact Mass353.14
IUPAC Name3-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
SMILESCn1c(CN2CCCC2)nc2c(N)nc3cc(-c4ccn[nH]4)sc3c21
InChIInChI=1S/C17H19N7S/c1-23-13(9-24-6-2-3-7-24)21-14-15(23)16-11(20-17(14)18)8-12(25-16)10-4-5-19-22-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,18,20)(H,19,22)
InChIKeyGPGBSDLMZRSURV-UHFFFAOYSA-N
XLogP2.75
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(CN2CCCC2)nc2c(N)nc3cc(-c4ccn[nH]4)sc3c21.
What is the InChIKey of 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?
The InChIKey is GPGBSDLMZRSURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7S/c1-23-13(9-24-6-2-3-7-24)21-14-15(23)16-11(20-17(14)18)8-12(25-16)10-4-5-19-22-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,18,20)(H,19,22).
What are the key properties of 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?
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 has a molecular weight of 353.46 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146253403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).