2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine

C17H18N4S — CID 66803857

IUPAC2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3cnc(N4CCCNCC4)nc3s2)cc1
InChIInChI=1S/C17H18N4S/c1-2-5-13(6-3-1)15-11-14-12-19-17(20-16(14)22-15)21-9-4-7-18-8-10-21/h1-3,5-6,11-12,18H,4,7-10H2
InChIKeyZWVILECCDDBOPF-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.16
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine

2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine (PubChem CID 66803857) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine
PubChem CID66803857
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3cnc(N4CCCNCC4)nc3s2)cc1
InChIInChI=1S/C17H18N4S/c1-2-5-13(6-3-1)15-11-14-12-19-17(20-16(14)22-15)21-9-4-7-18-8-10-21/h1-3,5-6,11-12,18H,4,7-10H2
InChIKeyZWVILECCDDBOPF-UHFFFAOYSA-N
XLogP3.16
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine (CID 66803857) is 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine is c1ccc(-c2cc3cnc(N4CCCNCC4)nc3s2)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine?
The InChIKey is ZWVILECCDDBOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-2-5-13(6-3-1)15-11-14-12-19-17(20-16(14)22-15)21-9-4-7-18-8-10-21/h1-3,5-6,11-12,18H,4,7-10H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine?
2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine has a molecular weight of 310.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 66803857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).