3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C17H19N5S — CID 149300316

IUPAC3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCC1=C(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)CC=N1
InChIInChI=1S/C17H19N5S/c1-9-7-10(2)20-17-13(9)14-15(23-17)16(21-22(14)4)19-8-12-5-6-18-11(12)3/h6-7H,5,8H2,1-4H3,(H,19,21)
InChIKeyXWPYREWDLRKDPO-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.96
Rot. Bonds3

About 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 149300316) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID149300316
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCC1=C(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)CC=N1
InChIInChI=1S/C17H19N5S/c1-9-7-10(2)20-17-13(9)14-15(23-17)16(21-22(14)4)19-8-12-5-6-18-11(12)3/h6-7H,5,8H2,1-4H3,(H,19,21)
InChIKeyXWPYREWDLRKDPO-UHFFFAOYSA-N
XLogP3.96
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 149300316) is 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is CC1=C(CNc2nn(C)c3c2sc2nc(C)cc(C)c23)CC=N1.
What is the InChIKey of 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is XWPYREWDLRKDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-9-7-10(2)20-17-13(9)14-15(23-17)16(21-22(14)4)19-8-12-5-6-18-11(12)3/h6-7H,5,8H2,1-4H3,(H,19,21).
What are the key properties of 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 325.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,12-trimethyl-N-[(5-methyl-3H-pyrrol-4-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 149300316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).