2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C28H39N3O3S — CID 93195348

IUPAC2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-c2csc3nc(CN(C[C@@H](O)COCC(C)C)C4CCCCC4)[nH]c(=O)c23)c1
InChIInChI=1S/C28H39N3O3S/c1-18(2)15-34-16-22(32)13-31(21-8-6-5-7-9-21)14-25-29-27(33)26-24(17-35-28(26)30-25)23-12-19(3)10-11-20(23)4/h10-12,17-18,21-22,32H,5-9,13-16H2,1-4H3,(H,29,30,33)/t22-/m1/s1
InChIKeyMEVVNMZLQIEJJU-JOCHJYFZSA-N
MW497.71 g/mol
LogP5.44
Rot. Bonds10

About 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93195348) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93195348
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC Name2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-c2csc3nc(CN(C[C@@H](O)COCC(C)C)C4CCCCC4)[nH]c(=O)c23)c1
InChIInChI=1S/C28H39N3O3S/c1-18(2)15-34-16-22(32)13-31(21-8-6-5-7-9-21)14-25-29-27(33)26-24(17-35-28(26)30-25)23-12-19(3)10-11-20(23)4/h10-12,17-18,21-22,32H,5-9,13-16H2,1-4H3,(H,29,30,33)/t22-/m1/s1
InChIKeyMEVVNMZLQIEJJU-JOCHJYFZSA-N
XLogP5.44
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018546
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
2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195190
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
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
5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839712
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195663
5-(2,5-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195664
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196219
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018297

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 93195348) is 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(-c2csc3nc(CN(C[C@@H](O)COCC(C)C)C4CCCCC4)[nH]c(=O)c23)c1.
What is the InChIKey of 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MEVVNMZLQIEJJU-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-18(2)15-34-16-22(32)13-31(21-8-6-5-7-9-21)14-25-29-27(33)26-24(17-35-28(26)30-25)23-12-19(3)10-11-20(23)4/h10-12,17-18,21-22,32H,5-9,13-16H2,1-4H3,(H,29,30,33)/t22-/m1/s1.
What are the key properties of 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 497.71 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93195348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).