[4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone

C20H25N5O3S — CID 118755271

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1ccc(CNc2ncnc3sc(C(=O)N4CCN(CCO)CC4)c(C)c23)o1
InChIInChI=1S/C20H25N5O3S/c1-13-3-4-15(28-13)11-21-18-16-14(2)17(29-19(16)23-12-22-18)20(27)25-7-5-24(6-8-25)9-10-26/h3-4,12,26H,5-11H2,1-2H3,(H,21,22,23)
InChIKeyFEEYQHCDDDEULT-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.26
Rot. Bonds6

About [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 118755271) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID118755271
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1ccc(CNc2ncnc3sc(C(=O)N4CCN(CCO)CC4)c(C)c23)o1
InChIInChI=1S/C20H25N5O3S/c1-13-3-4-15(28-13)11-21-18-16-14(2)17(29-19(16)23-12-22-18)20(27)25-7-5-24(6-8-25)9-10-26/h3-4,12,26H,5-11H2,1-2H3,(H,21,22,23)
InChIKeyFEEYQHCDDDEULT-UHFFFAOYSA-N
XLogP2.26
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone (CID 118755271) is [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone is Cc1ccc(CNc2ncnc3sc(C(=O)N4CCN(CCO)CC4)c(C)c23)o1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is FEEYQHCDDDEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-13-3-4-15(28-13)11-21-18-16-14(2)17(29-19(16)23-12-22-18)20(27)25-7-5-24(6-8-25)9-10-26/h3-4,12,26H,5-11H2,1-2H3,(H,21,22,23).
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 415.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 118755271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).