N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C18H20N6S — CID 53388197

IUPACN-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESc1cc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc(N2CCCC2)c1
InChIInChI=1S/C18H20N6S/c1-2-10-24(9-1)16-8-4-7-15(20-16)21-18-22-17-12-11-19-23-13(12)5-3-6-14(17)25-18/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,23)(H,20,21,22)
InChIKeyYLHPKBZVQSDZJT-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.76
Rot. Bonds3

About N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 53388197) has the molecular formula C18H20N6S and a molecular weight of 352.47 g/mol. Its IUPAC name is N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID53388197
Molecular FormulaC18H20N6S
Molecular Weight352.47 g/mol
Exact Mass352.15
IUPAC NameN-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESc1cc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc(N2CCCC2)c1
InChIInChI=1S/C18H20N6S/c1-2-10-24(9-1)16-8-4-7-15(20-16)21-18-22-17-12-11-19-23-13(12)5-3-6-14(17)25-18/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,23)(H,20,21,22)
InChIKeyYLHPKBZVQSDZJT-UHFFFAOYSA-N
XLogP3.76
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 53388197) is N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is c1cc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc(N2CCCC2)c1.
What is the InChIKey of N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is YLHPKBZVQSDZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S/c1-2-10-24(9-1)16-8-4-7-15(20-16)21-18-22-17-12-11-19-23-13(12)5-3-6-14(17)25-18/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,23)(H,20,21,22).
What are the key properties of N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 352.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pyrrolidin-1-yl-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 53388197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).