4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride

C17H20ClFN4OS — CID 6918194

IUPAC4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride
SMILESCc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1.Cl.O
InChIInChI=1S/C17H17FN4S.ClH.H2O/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22;;/h2-5,10,19H,6-9H2,1H3;1H;1H2
InChIKeySAURKKOJWIFYSR-UHFFFAOYSA-N
MW382.89 g/mol
LogP2.81
Rot. Bonds2

About 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride

4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride (PubChem CID 6918194) has the molecular formula C17H20ClFN4OS and a molecular weight of 382.89 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride.

Molecular Properties

Compound Name4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride
PubChem CID6918194
Molecular FormulaC17H20ClFN4OS
Molecular Weight382.89 g/mol
Exact Mass382.10
IUPAC Name4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride
SMILESCc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1.Cl.O
InChIInChI=1S/C17H17FN4S.ClH.H2O/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22;;/h2-5,10,19H,6-9H2,1H3;1H;1H2
InChIKeySAURKKOJWIFYSR-UHFFFAOYSA-N
XLogP2.81
TPSA72.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride 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 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride?
The IUPAC name of 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride (CID 6918194) is 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride.
What is the SMILES notation for 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride?
The canonical SMILES for 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride is Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1.Cl.O.
What is the InChIKey of 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride?
The InChIKey is SAURKKOJWIFYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S.ClH.H2O/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22;;/h2-5,10,19H,6-9H2,1H3;1H;1H2.
What are the key properties of 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride?
4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride has a molecular weight of 382.89 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylthieno[2,3-d]pyrimidine;hydrate;hydrochloride is sourced from PubChem (CID 6918194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).