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

C24H31N3O4S — CID 42839645

IUPAC2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(CN(CC(O)COC(C)(C)C)C4CC4)[nH]c(=O)c23)c1
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)31-13-17(28)11-27(16-8-9-16)12-20-25-22(29)21-19(14-32-23(21)26-20)15-6-5-7-18(10-15)30-4/h5-7,10,14,16-17,28H,8-9,11-13H2,1-4H3,(H,25,26,29)
InChIKeyMILSADPBGHNZFT-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.80
Rot. Bonds9

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

2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839645) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839645
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(CN(CC(O)COC(C)(C)C)C4CC4)[nH]c(=O)c23)c1
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)31-13-17(28)11-27(16-8-9-16)12-20-25-22(29)21-19(14-32-23(21)26-20)15-6-5-7-18(10-15)30-4/h5-7,10,14,16-17,28H,8-9,11-13H2,1-4H3,(H,25,26,29)
InChIKeyMILSADPBGHNZFT-UHFFFAOYSA-N
XLogP3.80
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839643
2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840096
2-[[cyclohexyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018093
2-[[cyclohexyl-[(2R)-2-hydroxyhex-5-enyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196155
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-[[cyclopropyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195696
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
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-morpholin-4-ylethyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018238
2-[[cyclopropyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195344
2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195343

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1cccc(-c2csc3nc(CN(CC(O)COC(C)(C)C)C4CC4)[nH]c(=O)c23)c1.
What is the InChIKey of 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MILSADPBGHNZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-24(2,3)31-13-17(28)11-27(16-8-9-16)12-20-25-22(29)21-19(14-32-23(21)26-20)15-6-5-7-18(10-15)30-4/h5-7,10,14,16-17,28H,8-9,11-13H2,1-4H3,(H,25,26,29).
What are the key properties of 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 457.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).