4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

C27H28N4O3S — CID 137147765

IUPAC4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(CC2CCC(C(O)c3ccccc3)N2)cc1
InChIInChI=1S/C27H28N4O3S/c1-31(16-23-29-22-13-14-35-25(22)26(33)30-23)27(34)19-9-7-17(8-10-19)15-20-11-12-21(28-20)24(32)18-5-3-2-4-6-18/h2-10,13-14,20-21,24,28,32H,11-12,15-16H2,1H3,(H,29,30,33)
InChIKeyXCEAEKIDSRXFEK-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.65
Rot. Bonds7

About 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 137147765) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
PubChem CID137147765
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(CC2CCC(C(O)c3ccccc3)N2)cc1
InChIInChI=1S/C27H28N4O3S/c1-31(16-23-29-22-13-14-35-25(22)26(33)30-23)27(34)19-9-7-17(8-10-19)15-20-11-12-21(28-20)24(32)18-5-3-2-4-6-18/h2-10,13-14,20-21,24,28,32H,11-12,15-16H2,1H3,(H,29,30,33)
InChIKeyXCEAEKIDSRXFEK-UHFFFAOYSA-N
XLogP3.65
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (CID 137147765) is 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(CC2CCC(C(O)c3ccccc3)N2)cc1.
What is the InChIKey of 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is XCEAEKIDSRXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-31(16-23-29-22-13-14-35-25(22)26(33)30-23)27(34)19-9-7-17(8-10-19)15-20-11-12-21(28-20)24(32)18-5-3-2-4-6-18/h2-10,13-14,20-21,24,28,32H,11-12,15-16H2,1H3,(H,29,30,33).
What are the key properties of 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 488.61 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 137147765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).