2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C26H27N3O3S — CID 42839643

IUPAC2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(CN(CC(O)Cc4ccccc4)C4CC4)[nH]c(=O)c23)c1
InChIInChI=1S/C26H27N3O3S/c1-32-21-9-5-8-18(13-21)22-16-33-26-24(22)25(31)27-23(28-26)15-29(19-10-11-19)14-20(30)12-17-6-3-2-4-7-17/h2-9,13,16,19-20,30H,10-12,14-15H2,1H3,(H,27,28,31)
InChIKeyAWCUFTPPUCCEJQ-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.23
Rot. Bonds9

About 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839643) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839643
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(CN(CC(O)Cc4ccccc4)C4CC4)[nH]c(=O)c23)c1
InChIInChI=1S/C26H27N3O3S/c1-32-21-9-5-8-18(13-21)22-16-33-26-24(22)25(31)27-23(28-26)15-29(19-10-11-19)14-20(30)12-17-6-3-2-4-7-17/h2-9,13,16,19-20,30H,10-12,14-15H2,1H3,(H,27,28,31)
InChIKeyAWCUFTPPUCCEJQ-UHFFFAOYSA-N
XLogP4.23
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839645
2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840096
2-[[cyclohexyl-[(2R)-2-hydroxyhex-5-enyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196155
2-[[cyclopropyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195696
5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839675
2-[[(2-hydroxy-3-methoxypropyl)-(2-methylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840081
2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018232
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 33358561
2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195190
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840091
5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839474
prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839776

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839643) is 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1cccc(-c2csc3nc(CN(CC(O)Cc4ccccc4)C4CC4)[nH]c(=O)c23)c1.
What is the InChIKey of 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AWCUFTPPUCCEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-32-21-9-5-8-18(13-21)22-16-33-26-24(22)25(31)27-23(28-26)15-29(19-10-11-19)14-20(30)12-17-6-3-2-4-7-17/h2-9,13,16,19-20,30H,10-12,14-15H2,1H3,(H,27,28,31).
What are the key properties of 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 461.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).