N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine

C19H23N5S — CID 71548940

IUPACN'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine
SMILESNCCCNc1nc(N2CCCc3ccccc3C2)nc2ccsc12
InChIInChI=1S/C19H23N5S/c20-9-4-10-21-18-17-16(8-12-25-17)22-19(23-18)24-11-3-7-14-5-1-2-6-15(14)13-24/h1-2,5-6,8,12H,3-4,7,9-11,13,20H2,(H,21,22,23)
InChIKeyYFUQUXNEIZDGGI-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.40
Rot. Bonds5

About N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine

N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine (PubChem CID 71548940) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine
PubChem CID71548940
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC NameN'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine
SMILESNCCCNc1nc(N2CCCc3ccccc3C2)nc2ccsc12
InChIInChI=1S/C19H23N5S/c20-9-4-10-21-18-17-16(8-12-25-17)22-19(23-18)24-11-3-7-14-5-1-2-6-15(14)13-24/h1-2,5-6,8,12H,3-4,7,9-11,13,20H2,(H,21,22,23)
InChIKeyYFUQUXNEIZDGGI-UHFFFAOYSA-N
XLogP3.40
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine (CID 71548940) is N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine is NCCCNc1nc(N2CCCc3ccccc3C2)nc2ccsc12.
What is the InChIKey of N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine?
The InChIKey is YFUQUXNEIZDGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c20-9-4-10-21-18-17-16(8-12-25-17)22-19(23-18)24-11-3-7-14-5-1-2-6-15(14)13-24/h1-2,5-6,8,12H,3-4,7,9-11,13,20H2,(H,21,22,23).
What are the key properties of N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine?
N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine has a molecular weight of 353.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thieno[3,2-d]pyrimidin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 71548940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).