[4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C22H26FN5OS — CID 4534824

IUPAC[4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCCN(CC)c1ncnc2sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c12
InChIInChI=1S/C22H26FN5OS/c1-4-26(5-2)20-18-15(3)19(30-21(18)25-14-24-20)22(29)28-12-10-27(11-13-28)17-8-6-16(23)7-9-17/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyZNDFHARNUBIGQY-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.95
Rot. Bonds5

About [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 4534824) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID4534824
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name[4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCCN(CC)c1ncnc2sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c12
InChIInChI=1S/C22H26FN5OS/c1-4-26(5-2)20-18-15(3)19(30-21(18)25-14-24-20)22(29)28-12-10-27(11-13-28)17-8-6-16(23)7-9-17/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyZNDFHARNUBIGQY-UHFFFAOYSA-N
XLogP3.95
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 4534824) is [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CCN(CC)c1ncnc2sc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c12.
What is the InChIKey of [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is ZNDFHARNUBIGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-4-26(5-2)20-18-15(3)19(30-21(18)25-14-24-20)22(29)28-12-10-27(11-13-28)17-8-6-16(23)7-9-17/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 427.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4534824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).