2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C21H28FN5O2S — CID 58123396

IUPAC2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(N2CCN(c3cccc(F)c3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C21H28FN5O2S/c1-14(2)18(13-28)23-20-19-17(6-11-30(19)29)24-21(25-20)27-9-7-26(8-10-27)16-5-3-4-15(22)12-16/h3-5,12,14,18,28H,6-11,13H2,1-2H3,(H,23,24,25)
InChIKeyYLFFFAZXLVTITQ-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.03
Rot. Bonds6

About 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 58123396) has the molecular formula C21H28FN5O2S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID58123396
Molecular FormulaC21H28FN5O2S
Molecular Weight433.55 g/mol
Exact Mass433.19
IUPAC Name2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(N2CCN(c3cccc(F)c3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C21H28FN5O2S/c1-14(2)18(13-28)23-20-19-17(6-11-30(19)29)24-21(25-20)27-9-7-26(8-10-27)16-5-3-4-15(22)12-16/h3-5,12,14,18,28H,6-11,13H2,1-2H3,(H,23,24,25)
InChIKeyYLFFFAZXLVTITQ-UHFFFAOYSA-N
XLogP2.03
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 58123396) is 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc(N2CCN(c3cccc(F)c3)CC2)nc2c1S(=O)CC2.
What is the InChIKey of 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is YLFFFAZXLVTITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2S/c1-14(2)18(13-28)23-20-19-17(6-11-30(19)29)24-21(25-20)27-9-7-26(8-10-27)16-5-3-4-15(22)12-16/h3-5,12,14,18,28H,6-11,13H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 433.55 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 58123396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).