1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C20H19F3N4OS — CID 21062613

IUPAC1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(c2ncnc3sc(Cc4ccccc4)cc23)CC1
InChIInChI=1S/C20H19F3N4OS/c21-20(22,23)12-17(28)26-6-8-27(9-7-26)18-16-11-15(29-19(16)25-13-24-18)10-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2
InChIKeyFCRRLNRYWBRXQZ-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.88
Rot. Bonds4

About 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 21062613) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID21062613
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(c2ncnc3sc(Cc4ccccc4)cc23)CC1
InChIInChI=1S/C20H19F3N4OS/c21-20(22,23)12-17(28)26-6-8-27(9-7-26)18-16-11-15(29-19(16)25-13-24-18)10-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2
InChIKeyFCRRLNRYWBRXQZ-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 21062613) is 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(c2ncnc3sc(Cc4ccccc4)cc23)CC1.
What is the InChIKey of 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is FCRRLNRYWBRXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c21-20(22,23)12-17(28)26-6-8-27(9-7-26)18-16-11-15(29-19(16)25-13-24-18)10-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2.
What are the key properties of 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 420.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-benzylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 21062613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).