3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide

C23H34F3N5O3 — CID 35225540

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1)n2CC(C)C
InChIInChI=1S/C23H34F3N5O3/c1-4-5-11-30-20-19(21(33)29-22(30)34)31(13-14(2)3)17(28-20)9-10-18(32)27-16-8-6-7-15(12-16)23(24,25)26/h14-16H,4-13H2,1-3H3,(H,27,32)(H,29,33,34)/t15-,16+/m1/s1
InChIKeyZZEYIKUMPZDAMO-CVEARBPZSA-N
MW485.55 g/mol
LogP3.51
Rot. Bonds9

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide (PubChem CID 35225540) has the molecular formula C23H34F3N5O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
PubChem CID35225540
Molecular FormulaC23H34F3N5O3
Molecular Weight485.55 g/mol
Exact Mass485.26
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1)n2CC(C)C
InChIInChI=1S/C23H34F3N5O3/c1-4-5-11-30-20-19(21(33)29-22(30)34)31(13-14(2)3)17(28-20)9-10-18(32)27-16-8-6-7-15(12-16)23(24,25)26/h14-16H,4-13H2,1-3H3,(H,27,32)(H,29,33,34)/t15-,16+/m1/s1
InChIKeyZZEYIKUMPZDAMO-CVEARBPZSA-N
XLogP3.51
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide
CID 42997489
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-butyl-8-[3-(3-ethylpiperidin-1-yl)-3-oxopropyl]-7-(2-methylpropyl)purine-2,6-dione
CID 55654692
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(dicyclopropylmethyl)propanamide
CID 30263752
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 34708940
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclopentylmethyl)propanamide
CID 43067680
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide
CID 46598720

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide (CID 35225540) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide?
The InChIKey is ZZEYIKUMPZDAMO-CVEARBPZSA-N. The full InChI is InChI=1S/C23H34F3N5O3/c1-4-5-11-30-20-19(21(33)29-22(30)34)31(13-14(2)3)17(28-20)9-10-18(32)27-16-8-6-7-15(12-16)23(24,25)26/h14-16H,4-13H2,1-3H3,(H,27,32)(H,29,33,34)/t15-,16+/m1/s1.
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide has a molecular weight of 485.55 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide is sourced from PubChem (CID 35225540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).