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

C27H37N3O4S — CID 93195190

IUPAC2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(CN(C[C@H](O)COCC(C)C)C4CCCCC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H37N3O4S/c1-18(2)15-34-16-21(31)13-30(20-7-5-4-6-8-20)14-24-28-26(32)25-23(17-35-27(25)29-24)19-9-11-22(33-3)12-10-19/h9-12,17-18,20-21,31H,4-8,13-16H2,1-3H3,(H,28,29,32)/t21-/m0/s1
InChIKeyUZXHUALKYXWKRU-NRFANRHFSA-N
MW499.68 g/mol
LogP4.83
Rot. Bonds11

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

2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93195190) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93195190
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(CN(C[C@H](O)COCC(C)C)C4CCCCC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H37N3O4S/c1-18(2)15-34-16-21(31)13-30(20-7-5-4-6-8-20)14-24-28-26(32)25-23(17-35-27(25)29-24)19-9-11-22(33-3)12-10-19/h9-12,17-18,20-21,31H,4-8,13-16H2,1-3H3,(H,28,29,32)/t21-/m0/s1
InChIKeyUZXHUALKYXWKRU-NRFANRHFSA-N
XLogP4.83
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195179
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
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
2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018546
2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840071
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195132
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
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195139
2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839643
2-[[cyclopropyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195696

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 93195190) is 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3nc(CN(C[C@H](O)COCC(C)C)C4CCCCC4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UZXHUALKYXWKRU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-18(2)15-34-16-21(31)13-30(20-7-5-4-6-8-20)14-24-28-26(32)25-23(17-35-27(25)29-24)19-9-11-22(33-3)12-10-19/h9-12,17-18,20-21,31H,4-8,13-16H2,1-3H3,(H,28,29,32)/t21-/m0/s1.
What are the key properties of 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 499.68 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93195190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).