[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol

C18H27N5OS — CID 72915531

IUPAC[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncnc4ccsc34)C[C@@H]2CO)CC1
InChIInChI=1S/C18H27N5OS/c1-2-21-4-6-22(7-5-21)9-14-10-23(11-15(14)12-24)18-17-16(3-8-25-17)19-13-20-18/h3,8,13-15,24H,2,4-7,9-12H2,1H3/t14-,15-/m1/s1
InChIKeyBXCRYZPOQAMDJG-HUUCEWRRSA-N
MW361.52 g/mol
LogP1.37
Rot. Bonds5

About [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol

[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol (PubChem CID 72915531) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol
PubChem CID72915531
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncnc4ccsc34)C[C@@H]2CO)CC1
InChIInChI=1S/C18H27N5OS/c1-2-21-4-6-22(7-5-21)9-14-10-23(11-15(14)12-24)18-17-16(3-8-25-17)19-13-20-18/h3,8,13-15,24H,2,4-7,9-12H2,1H3/t14-,15-/m1/s1
InChIKeyBXCRYZPOQAMDJG-HUUCEWRRSA-N
XLogP1.37
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol (CID 72915531) is [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(c3ncnc4ccsc34)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol?
The InChIKey is BXCRYZPOQAMDJG-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-2-21-4-6-22(7-5-21)9-14-10-23(11-15(14)12-24)18-17-16(3-8-25-17)19-13-20-18/h3,8,13-15,24H,2,4-7,9-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol has a molecular weight of 361.52 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 72915531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).