11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C20H19N5S — CID 16668160

IUPAC11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1nn2c(NCc3cccnc3)c3c(nc2c1-c1cccs1)CCC3
InChIInChI=1S/C20H19N5S/c1-13-18(17-8-4-10-26-17)20-23-16-7-2-6-15(16)19(25(20)24-13)22-12-14-5-3-9-21-11-14/h3-5,8-11,22H,2,6-7,12H2,1H3
InChIKeyFYLIPIZPECCFEF-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.26
Rot. Bonds4

About 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 16668160) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID16668160
Molecular FormulaC20H19N5S
Molecular Weight361.47 g/mol
Exact Mass361.14
IUPAC Name11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1nn2c(NCc3cccnc3)c3c(nc2c1-c1cccs1)CCC3
InChIInChI=1S/C20H19N5S/c1-13-18(17-8-4-10-26-17)20-23-16-7-2-6-15(16)19(25(20)24-13)22-12-14-5-3-9-21-11-14/h3-5,8-11,22H,2,6-7,12H2,1H3
InChIKeyFYLIPIZPECCFEF-UHFFFAOYSA-N
XLogP4.26
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 16668160) is 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is Cc1nn2c(NCc3cccnc3)c3c(nc2c1-c1cccs1)CCC3.
What is the InChIKey of 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is FYLIPIZPECCFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5S/c1-13-18(17-8-4-10-26-17)20-23-16-7-2-6-15(16)19(25(20)24-13)22-12-14-5-3-9-21-11-14/h3-5,8-11,22H,2,6-7,12H2,1H3.
What are the key properties of 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 361.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 16668160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).