[5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate

C16H15N7O2S — CID 68631286

IUPAC[5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate
SMILESCc1cccc(-c2nc(NCCC#N)nc3sc(OC(N)=O)c(N)c23)n1
InChIInChI=1S/C16H15N7O2S/c1-8-4-2-5-9(21-8)12-10-11(18)14(25-15(19)24)26-13(10)23-16(22-12)20-7-3-6-17/h2,4-5H,3,7,18H2,1H3,(H2,19,24)(H,20,22,23)
InChIKeyRIISUWCCFQHXIP-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.43
Rot. Bonds5

About [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate

[5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate (PubChem CID 68631286) has the molecular formula C16H15N7O2S and a molecular weight of 369.41 g/mol. Its IUPAC name is [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate.

Molecular Properties

Compound Name[5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate
PubChem CID68631286
Molecular FormulaC16H15N7O2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name[5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate
SMILESCc1cccc(-c2nc(NCCC#N)nc3sc(OC(N)=O)c(N)c23)n1
InChIInChI=1S/C16H15N7O2S/c1-8-4-2-5-9(21-8)12-10-11(18)14(25-15(19)24)26-13(10)23-16(22-12)20-7-3-6-17/h2,4-5H,3,7,18H2,1H3,(H2,19,24)(H,20,22,23)
InChIKeyRIISUWCCFQHXIP-UHFFFAOYSA-N
XLogP2.43
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate?
The IUPAC name of [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate (CID 68631286) is [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate.
What is the SMILES notation for [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate?
The canonical SMILES for [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate is Cc1cccc(-c2nc(NCCC#N)nc3sc(OC(N)=O)c(N)c23)n1.
What is the InChIKey of [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate?
The InChIKey is RIISUWCCFQHXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2S/c1-8-4-2-5-9(21-8)12-10-11(18)14(25-15(19)24)26-13(10)23-16(22-12)20-7-3-6-17/h2,4-5H,3,7,18H2,1H3,(H2,19,24)(H,20,22,23).
What are the key properties of [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate?
[5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate has a molecular weight of 369.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(2-cyanoethylamino)-4-(6-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl] carbamate is sourced from PubChem (CID 68631286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).