N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

C20H22N6S2 — CID 47034322

IUPACN,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N(C)Cc2nnc3n2CCCCC3)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C20H22N6S2/c1-13-21-19(18-14(12-28-20(18)22-13)15-7-6-10-27-15)25(2)11-17-24-23-16-8-4-3-5-9-26(16)17/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyZQGXRBXXFVSVKO-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.68
Rot. Bonds4

About N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 47034322) has the molecular formula C20H22N6S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID47034322
Molecular FormulaC20H22N6S2
Molecular Weight410.57 g/mol
Exact Mass410.13
IUPAC NameN,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N(C)Cc2nnc3n2CCCCC3)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C20H22N6S2/c1-13-21-19(18-14(12-28-20(18)22-13)15-7-6-10-27-15)25(2)11-17-24-23-16-8-4-3-5-9-26(16)17/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyZQGXRBXXFVSVKO-UHFFFAOYSA-N
XLogP4.68
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 47034322) is N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is Cc1nc(N(C)Cc2nnc3n2CCCCC3)c2c(-c3cccs3)csc2n1.
What is the InChIKey of N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZQGXRBXXFVSVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S2/c1-13-21-19(18-14(12-28-20(18)22-13)15-7-6-10-27-15)25(2)11-17-24-23-16-8-4-3-5-9-26(16)17/h6-7,10,12H,3-5,8-9,11H2,1-2H3.
What are the key properties of N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 410.57 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 47034322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).