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

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Related Compounds

4-(4-fluorophenyl)-12-methyl-N-[2-(piperidin-1-yl)ethyl]-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263294
N,N-diethyl-N'-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 1608673
1-Methyl-4-{2-methyl-6-phenylthieno[2,3-D]pyrimidin-4-YL}piperazine
CID 2086721
N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 5164207
4-(2,5-Dimethoxyphenyl)-3-buten-2-one
CID 456227
6-Phenyl-4-(4-phenyl-1-piperazinyl)thieno[2,3-d]pyrimidine
CID 985269
N-(1-benzylpiperidin-4-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 1536777
5-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-thieno[2,3-d]pyrimidinamine
CID 2808819
2-[[5-Phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 4876691
N*4*-Methyl-N*4*-phenyl-N*2*-o-tolyl-thieno[2,3-d]pyrimidine-2,4-diamine
CID 10088984
N*2*-(4-Fluoro-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-thieno[2,3-d]pyrimidine-2,4-diamine
CID 10361417
4-(1-Piperazinyl)[1]benzothieno[3,2-d]pyrimidine
CID 11680606

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).